[(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate

C29H36N2O4S — CID 142644699

About [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate

[(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 142644699) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate
• PubChem CID: 142644699
• Molecular Formula: C29H36N2O4S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.24
• IUPAC Name: [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCS[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C2CCCCN2C1=O
• InChI: InChI=1S/C29H36N2O4S/c1-29(2,3)28(34)35-19-36-25(17-20-11-5-4-6-12-20)26(32)30-23-18-21-13-7-8-14-22(21)24-15-9-10-16-31(24)27(23)33/h4-8,11-14,23-25H,9-10,15-19H2,1-3H3,(H,30,32)/t23?,24?,25-/m0/s1
• InChIKey: WNNUAFYQGFDIIG-STEQJIOHSA-N
• XLogP: 4.67
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The IUPAC name of [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate (CID 142644699) is [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCS[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C2CCCCN2C1=O.

What is the InChIKey of [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The InChIKey is WNNUAFYQGFDIIG-STEQJIOHSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-29(2,3)28(34)35-19-36-25(17-20-11-5-4-6-12-20)26(32)30-23-18-21-13-7-8-14-22(21)24-15-9-10-16-31(24)27(23)33/h4-8,11-14,23-25H,9-10,15-19H2,1-3H3,(H,30,32)/t23?,24?,25-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate?

[(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 508.68 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142644699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).