(2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide

C29H31F6N3O3S — CID 148983210

About (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide

(2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide (PubChem CID 148983210) has the molecular formula C29H31F6N3O3S and a molecular weight of 615.64 g/mol. Its IUPAC name is (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide
• PubChem CID: 148983210
• Molecular Formula: C29H31F6N3O3S
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.20
• IUPAC Name: (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide
• SMILES: NCCSCC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O
• InChI: InChI=1S/C29H31F6N3O3S/c30-28(31,32)12-10-21(24(40)17-42-15-14-36)22(11-13-29(33,34)35)27(41)38-26-23(39)16-19-8-4-5-9-20(19)25(37-26)18-6-2-1-3-7-18/h1-9,21-22,26H,10-17,36H2,(H,38,41)/t21-,22+,26+/m0/s1
• InChIKey: PWDIUPMZYSFIBS-VVZHRXSXSA-N
• XLogP: 5.27
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

The IUPAC name of (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide (CID 148983210) is (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide.

What is the SMILES notation for (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

The canonical SMILES for (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide is NCCSCC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O.

What is the InChIKey of (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

The InChIKey is PWDIUPMZYSFIBS-VVZHRXSXSA-N. The full InChI is InChI=1S/C29H31F6N3O3S/c30-28(31,32)12-10-21(24(40)17-42-15-14-36)22(11-13-29(33,34)35)27(41)38-26-23(39)16-19-8-4-5-9-20(19)25(37-26)18-6-2-1-3-7-18/h1-9,21-22,26H,10-17,36H2,(H,38,41)/t21-,22+,26+/m0/s1.

What are the key properties of (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide?

(2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide has a molecular weight of 615.64 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide is sourced from PubChem (CID 148983210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).