(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C39H41N3O3 — CID 69059645

About (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 69059645) has the molecular formula C39H41N3O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
• PubChem CID: 69059645
• Molecular Formula: C39H41N3O3
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.31
• IUPAC Name: (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(C)cc3)c2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C39H41N3O3/c1-5-11-33(37(40)43)34(22-25(2)3)38(44)41-36-32-16-7-6-14-30(32)31-15-8-9-17-35(31)42(39(36)45)24-27-12-10-13-29(23-27)28-20-18-26(4)19-21-28/h5-10,12-21,23,25,33-34,36H,1,11,22,24H2,2-4H3,(H2,40,43)(H,41,44)/t33-,34+,36?/m0/s1
• InChIKey: XCVFWFCDSJRMKN-WLRRAVMWSA-N
• XLogP: 7.37
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 69059645) is (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-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-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-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(Cc2cccc(-c3ccc(C)cc3)c2)c2ccccc2-c2ccccc21.

What is the InChIKey of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

The InChIKey is XCVFWFCDSJRMKN-WLRRAVMWSA-N. The full InChI is InChI=1S/C39H41N3O3/c1-5-11-33(37(40)43)34(22-25(2)3)38(44)41-36-32-16-7-6-14-30(32)31-15-8-9-17-35(31)42(39(36)45)24-27-12-10-13-29(23-27)28-20-18-26(4)19-21-28/h5-10,12-21,23,25,33-34,36H,1,11,22,24H2,2-4H3,(H2,40,43)(H,41,44)/t33-,34+,36?/m0/s1.

What are the key properties of (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?

(2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 599.78 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N'-[5-[[3-(4-methylphenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69059645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).