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CAS 142606-55-1 p2Ca peptide molecular structure lightbox
CAS RN: 142606-55-1

p2Ca peptide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS142606-55-1
  • Purity/Analytical Methods: >99.0%
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142606-55-1 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

Standard CAS: 142606-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142606-55-1
Multi CAS
No
Molecular Formula
C47H66N8O12
Molecular Weight
935.100000
Exact Mass
934.480020
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C47H66N8O12/c1-27(2)21-31(48)40(59)53-36(26-56)46(65)55-20-12-18-38(55)44(63)51-34(24-30-15-9-6-10-16-30)45(64)54-19-11-17-37(54)43(62)50-32(23-29-13-7-5-8-14-29)41(60)49-33(25-39(57)58)42(61)52-35(47(66)67)22-28(3)4/h5-10,13-16,27-28,31-38,56H,11-12,17-26,48H2,1-4H3,(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,57,58)(H,66,67)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
RLTLDVPHEYUGFZ-QSVFAHTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
24
H-bond acceptors
11
H-bond donors
9
Molar refractivity
243.28
TPSA
306.97

LogP / Solubility

WLOGP
-0.15
MLOGP
-0.04
XLogP3
-0.3
Consensus LogP
-0.16
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
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)
-8.53

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5

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