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CAS 37642-65-2 ARG-PRO-HYP-GLY-PHE-SER-PRO-PHE-ARG molecular structure lightbox
CAS RN: 37642-65-2

ARG-PRO-HYP-GLY-PHE-SER-PRO-PHE-ARG

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  • Product code: starshine_CAS37642-65-2
  • Purity/Analytical Methods: >99.0%
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37642-65-2 / (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Standard CAS: 37642-65-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
37642-65-2
Multi CAS
Yes
Molecular Formula
C50H73N15O12
Molecular Weight
1076.200000
Exact Mass
1075.556313
InChI
InChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
InChIKey
JXRLHZCEMXTCBN-DIBGMJQNSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
27
H-bond acceptors
14
H-bond donors
13
Molar refractivity
279.14
TPSA
439.01

LogP / Solubility

WLOGP
-5.02
MLOGP
-4.31
XLogP3
-5.8
Consensus LogP
-5.04
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

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)
-12.85

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
9.5

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