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CAS 1350456-56-2 FMoc-Val-Cit-PAB-MMAE molecular structure lightbox
CAS RN: 1350456-56-2

FMoc-Val-Cit-PAB-MMAE

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  • Product code: starshine_CAS1350456-56-2
  • Purity/Analytical Methods: >99.0%
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1350456-56-2 / [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

Standard CAS: 1350456-56-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1350456-56-2
Multi CAS
No
Molecular Formula
C73H104N10O14
Molecular Weight
1345.700000
Exact Mass
1344.773348
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C73H104N10O14/c1-15-45(8)63(58(94-13)39-59(84)83-38-24-32-57(83)65(95-14)46(9)66(86)76-47(10)64(85)49-25-17-16-18-26-49)81(11)70(90)61(43(4)5)79-69(89)62(44(6)7)82(12)73(93)97-40-48-33-35-50(36-34-48)77-67(87)56(31-23-37-75-71(74)91)78-68(88)60(42(2)3)80-72(92)96-41-55-53-29-21-19-27-51(53)52-28-20-22-30-54(52)55/h16-22,25-30,33-36,42-47,55-58,60-65,85H,15,23-24,31-32,37-41H2,1-14H3,(H,76,86)(H,77,87)(H,78,88)(H,79,89)(H,80,92)(H3,74,75,91)/t45-,46+,47+,56-,57-,58+,60-,61-,62-,63-,64+,65+/m0/s1
InChIKey
RHQGFVOXIOMBMC-UUMMFNFXSA-N

Computed Properties

Structural Parameters

Heavy atom count
97
Aromatic heavy atom count
24
Fraction Csp3
0.55
Rotatable bonds
34
H-bond acceptors
14
H-bond donors
8
Molar refractivity
369.13
TPSA
318.7

LogP / Solubility

WLOGP
8.01
MLOGP
7.19
XLogP3
8.1
Consensus LogP
7.77
Log S (ESOL)
-11.17
Class (ESOL)
Insoluble
Log S (Ali)
-16.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.24

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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