tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate

C32H42N2O4 — CID 58655547

About tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate

tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate (PubChem CID 58655547) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
• PubChem CID: 58655547
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
• SMILES: C=CC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NC1CC(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C32H42N2O4/c1-8-14-24(31(37)38-32(4,5)6)26(19-21(2)3)29(35)33-27-20-25(22-15-10-9-11-16-22)23-17-12-13-18-28(23)34(7)30(27)36/h8-13,15-18,21,24-27H,1,14,19-20H2,2-7H3,(H,33,35)/t24-,25?,26+,27?/m0/s1
• InChIKey: MMPGRISYIYHDQV-CVQKSIGESA-N
• XLogP: 5.87
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?

The IUPAC name of tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate (CID 58655547) is tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate.

What is the SMILES notation for tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?

The canonical SMILES for tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate is C=CC[C@H](C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NC1CC(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?

The InChIKey is MMPGRISYIYHDQV-CVQKSIGESA-N. The full InChI is InChI=1S/C32H42N2O4/c1-8-14-24(31(37)38-32(4,5)6)26(19-21(2)3)29(35)33-27-20-25(22-15-10-9-11-16-22)23-17-12-13-18-28(23)34(7)30(27)36/h8-13,15-18,21,24-27H,1,14,19-20H2,2-7H3,(H,33,35)/t24-,25?,26+,27?/m0/s1.

What are the key properties of tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?

tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate has a molecular weight of 518.70 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate is sourced from PubChem (CID 58655547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).