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CAS 121341-81-9 TP 508 molecular structure lightbox
CAS RN: 121341-81-9

TP 508

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Batchno.20260101 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121341-81-9
  • Purity/Analytical Methods: >99.0%
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121341-81-9 / (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-[[2-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2R)-1-[[(2S)-4-carboxy-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

orb1679484 | SCHEMBL30415150

Standard CAS: 121341-81-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121341-81-9
Multi CAS
Yes
Molecular Formula
C97H146N28O36S
Molecular Weight
2312.400000
Exact Mass
2312.020879
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C97H146N28O36S/c1-48(2)79(96(160)161)123-91(155)60(35-51-15-6-5-7-16-51)119-93(157)66-20-13-33-124(66)73(133)45-104-68(128)40-106-85(149)64(46-126)121-89(153)62(38-77(140)141)114-72(132)44-109-84(148)57(27-29-75(136)137)117-92(156)65(47-162)122-81(145)50(4)110-87(151)61(37-76(138)139)113-71(131)43-107-82(146)54(19-12-32-103-97(101)102)115-86(150)55(17-8-10-30-98)111-69(129)42-108-83(147)56(26-28-74(134)135)116-90(154)63(39-78(142)143)120-94(158)67-21-14-34-125(67)95(159)58(18-9-11-31-99)118-88(152)59(36-52-22-24-53(127)25-23-52)112-70(130)41-105-80(144)49(3)100/h5-7,15-16,22-25,48-50,54-67,79,126-127,162H,8-14,17-21,26-47,98-100H2,1-4H3,(H,104,128)(H,105,144)(H,106,149)(H,107,146)(H,108,147)(H,109,148)(H,110,151)(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H,115,150)(H,116,154)(H,117,156)(H,118,152)(H,119,157)(H,120,158)(H,121,153)(H,122,145)(H,123,155)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,160,161)(H4,101,102,103)/t49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,79-/m0/s1
InChIKey
MOZAQZCGIKWACU-VKDININFSA-N
Synonyms
orb1679484 SCHEMBL30415150

Computed Properties

Structural Parameters

Heavy atom count
162
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
74
H-bond acceptors
35
H-bond donors
35
Molar refractivity
564.71
TPSA
1026.84

LogP / Solubility

WLOGP
-13.65
MLOGP
-11.76
XLogP3
-17.2
Consensus LogP
-14.2
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.24
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)
-26.52

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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