(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C30H37N3O3 — CID 69056289

IUPAC(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(CC2CCC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H37N3O3/c1-4-10-24(28(31)34)25(17-19(2)3)29(35)32-27-23-15-6-5-13-21(23)22-14-7-8-16-26(22)33(30(27)36)18-20-11-9-12-20/h4-8,13-16,19-20,24-25,27H,1,9-12,17-18H2,2-3H3,(H2,31,34)(H,32,35)/t24-,25+,27?/m0/s1
InChIKeySFPIUCQNEJBZAY-QDSWCARHSA-N
MW487.64 g/mol
LogP5.00
Rot. Bonds10

About (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 69056289) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID69056289
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(CC2CCC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C30H37N3O3/c1-4-10-24(28(31)34)25(17-19(2)3)29(35)32-27-23-15-6-5-13-21(23)22-14-7-8-16-26(22)33(30(27)36)18-20-11-9-12-20/h4-8,13-16,19-20,24-25,27H,1,9-12,17-18H2,2-3H3,(H2,31,34)(H,32,35)/t24-,25+,27?/m0/s1
InChIKeySFPIUCQNEJBZAY-QDSWCARHSA-N
XLogP5.00
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 69056289) is (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(CC2CCC2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is SFPIUCQNEJBZAY-QDSWCARHSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-4-10-24(28(31)34)25(17-19(2)3)29(35)32-27-23-15-6-5-13-21(23)22-14-7-8-16-26(22)33(30(27)36)18-20-11-9-12-20/h4-8,13-16,19-20,24-25,27H,1,9-12,17-18H2,2-3H3,(H2,31,34)(H,32,35)/t24-,25+,27?/m0/s1.
What are the key properties of (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 487.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69056289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).