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CAS 2417491-82-6 L-Phenylalaninamide, L-leucyl-L-arginyl-L-arginyl-L-phenylalanyl-L-seryl-L-threonyl-L-alanyl-L-prolyl-L-phenylalanyl-L-alanyl-L-phenylalanyl-L-isoleucyl-L-α-aspartyl-L-isoleucyl-L-asparaginyl-L-α-aspartyl-L-valyl-L-isoleucyl-L-asparaginyl- molecular structure lightbox
CAS RN: 2417491-82-6

L-Phenylalaninamide, L-leucyl-L-arginyl-L-arginyl-L-phenylalanyl-L-seryl-L-threonyl-L-alanyl-L-prolyl-L-phenylalanyl-L-alanyl-L-phenylalanyl-L-isoleucyl-L-α-aspartyl-L-isoleucyl-L-asparaginyl-L-α-aspartyl-L-valyl-L-isoleucyl-L-asparaginyl-

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  • Product code: starshine_CAS2417491-82-6
  • Purity/Analytical Methods: >99.0%
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2417491-82-6 / (3S)-3-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 2417491-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2417491-82-6
Multi CAS
No
Molecular Formula
C111H167N29O28
Molecular Weight
2355.700000
Exact Mass
2355.256891
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C111H167N29O28/c1-14-58(8)86(105(164)132-76(52-82(114)144)98(157)129-77(53-83(145)146)100(159)135-85(57(6)7)104(163)138-88(60(10)16-3)107(166)131-75(51-81(113)143)97(156)126-71(90(115)149)47-64-32-21-17-22-33-64)137-101(160)78(54-84(147)148)133-106(165)87(59(9)15-2)136-99(158)74(50-67-38-27-20-28-39-67)127-91(150)61(11)122-95(154)72(48-65-34-23-18-24-35-65)130-103(162)80-42-31-45-140(80)109(168)62(12)123-108(167)89(63(13)142)139-102(161)79(55-141)134-96(155)73(49-66-36-25-19-26-37-66)128-94(153)70(41-30-44-121-111(118)119)125-93(152)69(40-29-43-120-110(116)117)124-92(151)68(112)46-56(4)5/h17-28,32-39,56-63,68-80,85-89,141-142H,14-16,29-31,40-55,112H2,1-13H3,(H2,113,143)(H2,114,144)(H2,115,149)(H,122,154)(H,123,167)(H,124,151)(H,125,152)(H,126,156)(H,127,150)(H,128,153)(H,129,157)(H,130,162)(H,131,166)(H,132,164)(H,133,165)(H,134,155)(H,135,159)(H,136,158)(H,137,160)(H,138,163)(H,139,161)(H,145,146)(H,147,148)(H4,116,117,120)(H4,118,119,121)/t58-,59-,60-,61-,62-,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-,89-/m0/s1
InChIKey
YVOJSNXOGANXSQ-BZHNYRKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
168
Aromatic heavy atom count
24
Fraction Csp3
0.55
Rotatable bonds
73
H-bond acceptors
29
H-bond donors
32
Molar refractivity
610.44
TPSA
938.26

LogP / Solubility

WLOGP
-7.03
MLOGP
-5.93
XLogP3
-3.6
Consensus LogP
-5.52
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-22.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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