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CAS 311309-27-0 H-VAL-PRO-ASN-LEU-PRO-GLN-ARG-PHE-NH2 molecular structure lightbox
CAS RN: 311309-27-0

H-VAL-PRO-ASN-LEU-PRO-GLN-ARG-PHE-NH2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS311309-27-0
  • Purity/Analytical Methods: >99.0%
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311309-27-0 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide

Standard CAS: 311309-27-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
311309-27-0
Multi CAS
Yes
Molecular Formula
C45H72N14O10
Molecular Weight
969.100000
Exact Mass
968.555585
InChI
InChI=1S/C45H72N14O10/c1-24(2)21-31(57-40(65)30(23-35(47)61)56-42(67)33-15-10-20-59(33)44(69)36(48)25(3)4)43(68)58-19-9-14-32(58)41(66)54-28(16-17-34(46)60)39(64)53-27(13-8-18-52-45(50)51)38(63)55-29(37(49)62)22-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,36H,8-10,13-23,48H2,1-4H3,(H2,46,60)(H2,47,61)(H2,49,62)(H,53,64)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,36-/m0/s1
InChIKey
JFZCLMZUABKABL-GVCDGELBSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
27
H-bond acceptors
12
H-bond donors
11
Molar refractivity
252.88
TPSA
405.81

LogP / Solubility

WLOGP
-3.66
MLOGP
-3.12
XLogP3
-2.5
Consensus LogP
-3.09
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
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)
-11.23

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
8

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