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CAS 1356010-96-2 BENAZEPRIL TERT-BUTYL ESTER D5 molecular structure lightbox
CAS RN: 1356010-96-2

BENAZEPRIL TERT-BUTYL ESTER D5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1356010-96-2
  • Purity/Analytical Methods: >99.0%
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1356010-96-2 / ethyl (2S)-2-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-(2,3,4,5,6-pentadeuteriophenyl)butanoate

Standard CAS: 1356010-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356010-96-2
Multi CAS
No
Molecular Formula
C28H36N2O5
Molecular Weight
485.600000
Exact Mass
485.293806
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)OCC)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)OC(C)(C)C)[2H])[2H]
InChI
InChI=1S/C28H36N2O5/c1-5-34-27(33)23(17-15-20-11-7-6-8-12-20)29-22-18-16-21-13-9-10-14-24(21)30(26(22)32)19-25(31)35-28(2,3)4/h6-14,22-23,29H,5,15-19H2,1-4H3/t22-,23-/m0/s1/i6D,7D,8D,11D,12D
InChIKey
QNLLWVSHZXSUNF-HVSPQWTBSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
135.07
TPSA
84.94

LogP / Solubility

WLOGP
3.83
MLOGP
3.4
XLogP3
4.8
Consensus LogP
4.01
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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