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CAS 2055041-38-6 Mal-PEG2-Val-Cit-amido-PAB-OH molecular structure lightbox
CAS RN: 2055041-38-6

Mal-PEG2-Val-Cit-amido-PAB-OH

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6 package records5 with current stock2 grade groups
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Batchno.20250326 50mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS2055041-38-6
  • Purity/Analytical Methods: >99.0%
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2055041-38-6 / (2S)-5-(carbamoylamino)-2-[N-[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]-4-(hydroxymethyl)anilino]pentanamide

Standard CAS: 2055041-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055041-38-6
Multi CAS
No
Molecular Formula
C29H42N6O9
Molecular Weight
618.700000
Exact Mass
618.301327
SMILES
CC(C)[C@@H](C(=O)N(C1=CC=C(C=C1)CO)[C@@H](CCCNC(=O)N)C(=O)N)NC(=O)CCOCCOCCN2C(=O)C=CC2=O
InChI
InChI=1S/C29H42N6O9/c1-19(2)26(33-23(37)11-14-43-16-17-44-15-13-34-24(38)9-10-25(34)39)28(41)35(21-7-5-20(18-36)6-8-21)22(27(30)40)4-3-12-32-29(31)42/h5-10,19,22,26,36H,3-4,11-18H2,1-2H3,(H2,30,40)(H,33,37)(H3,31,32,42)/t22-,26-/m0/s1
InChIKey
FUIUTNYVVFCDIA-NVQXNPDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
20
H-bond acceptors
9
H-bond donors
5
Molar refractivity
158.54
TPSA
223.69

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.56
XLogP3
-1.6
Consensus LogP
-0.95
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-6.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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