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

C38H35Cl2N3O3 — CID 69061169

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

(2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide (PubChem CID 69061169) has the molecular formula C38H35Cl2N3O3 and a molecular weight of 652.62 g/mol. Its IUPAC name is (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
• PubChem CID: 69061169
• Molecular Formula: C38H35Cl2N3O3
• Molecular Weight: 652.62 g/mol
• Exact Mass: 651.21
• IUPAC Name: (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide
• SMILES: C=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H35Cl2N3O3/c1-2-8-31(36(41)44)32(20-23-15-16-23)37(45)42-35-30-13-4-3-11-28(30)29-12-5-6-14-34(29)43(38(35)46)22-24-9-7-10-25(19-24)27-18-17-26(39)21-33(27)40/h2-7,9-14,17-19,21,23,31-32,35H,1,8,15-16,20,22H2,(H2,41,44)(H,42,45)/t31-,32+,35?/m0/s1
• InChIKey: GGPPCGIEAYLYSG-RKZKBVABSA-N
• XLogP: 8.13
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	8.13
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)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide?

The IUPAC name of (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide (CID 69061169) is (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide.

What is the SMILES notation for (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide?

The canonical SMILES for (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC1CC1)C(=O)NC1C(=O)N(Cc2cccc(-c3ccc(Cl)cc3Cl)c2)c2ccccc2-c2ccccc21.

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

The InChIKey is GGPPCGIEAYLYSG-RKZKBVABSA-N. The full InChI is InChI=1S/C38H35Cl2N3O3/c1-2-8-31(36(41)44)32(20-23-15-16-23)37(45)42-35-30-13-4-3-11-28(30)29-12-5-6-14-34(29)43(38(35)46)22-24-9-7-10-25(19-24)27-18-17-26(39)21-33(27)40/h2-7,9-14,17-19,21,23,31-32,35H,1,8,15-16,20,22H2,(H2,41,44)(H,42,45)/t31-,32+,35?/m0/s1.

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

(2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide has a molecular weight of 652.62 g/mol, XLogP of 8.13, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(cyclopropylmethyl)-N'-[5-[[3-(2,4-dichlorophenyl)phenyl]methyl]-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69061169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).