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CAS 222988-10-5 H-THR-PRO-ASP-ILE-ASN-PRO-ALA-TRP-TYR-THR-GLY-ARG-GLY-ILE-ARG-PRO-VAL-GLY-ARG-PHE-NH2 molecular structure lightbox
CAS RN: 222988-10-5

H-THR-PRO-ASP-ILE-ASN-PRO-ALA-TRP-TYR-THR-GLY-ARG-GLY-ILE-ARG-PRO-VAL-GLY-ARG-PHE-NH2

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  • Product code: starshine_CAS222988-10-5
  • Purity/Analytical Methods: >99.0%
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222988-10-5 / (3S)-4-[[(2S,3S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

Standard CAS: 222988-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222988-10-5
Multi CAS
No
Molecular Formula
C104H158N32O26
Molecular Weight
2272.600000
Exact Mass
2272.205858
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C104H158N32O26/c1-10-53(5)82(97(158)124-66(29-19-39-116-104(112)113)99(160)134-40-21-32-74(134)94(155)131-81(52(3)4)95(156)119-49-77(142)123-65(28-18-38-115-103(110)111)88(149)125-67(85(107)146)43-58-23-13-12-14-24-58)130-78(143)51-118-87(148)64(27-17-37-114-102(108)109)122-76(141)50-120-96(157)84(57(9)138)133-90(151)68(44-59-33-35-61(139)36-34-59)127-89(150)69(45-60-48-117-63-26-16-15-25-62(60)63)126-86(147)55(7)121-92(153)72-30-20-41-135(72)100(161)71(46-75(105)140)129-98(159)83(54(6)11-2)132-91(152)70(47-79(144)145)128-93(154)73-31-22-42-136(73)101(162)80(106)56(8)137/h12-16,23-26,33-36,48,52-57,64-74,80-84,117,137-139H,10-11,17-22,27-32,37-47,49-51,106H2,1-9H3,(H2,105,140)(H2,107,146)(H,118,148)(H,119,156)(H,120,157)(H,121,153)(H,122,141)(H,123,142)(H,124,158)(H,125,149)(H,126,147)(H,127,150)(H,128,154)(H,129,159)(H,130,143)(H,131,155)(H,132,152)(H,133,151)(H,144,145)(H4,108,109,114)(H4,110,111,115)(H4,112,113,116)/t53-,54-,55-,56+,57+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,80-,81-,82-,83-,84-/m0/s1
InChIKey
RLWIQKPYEREBED-YZZKORDDSA-N

Computed Properties

Structural Parameters

Heavy atom count
162
Aromatic heavy atom count
21
Fraction Csp3
0.57
Rotatable bonds
65
H-bond acceptors
29
H-bond donors
33
Molar refractivity
585.76
TPSA
938.21

LogP / Solubility

WLOGP
-8.99
MLOGP
-7.66
XLogP3
-6.7
Consensus LogP
-7.78
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-11.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.77
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)
-22.97

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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