(2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide

C34H43N5O4 — CID 44581400

About (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide

(2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide (PubChem CID 44581400) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide
• PubChem CID: 44581400
• Molecular Formula: C34H43N5O4
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.33
• IUPAC Name: (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(C(CCCCN)C(=O)NCc2ccccc2)C1=O
• InChI: InChI=1S/C34H43N5O4/c1-22-16-27(40)17-23(2)28(22)19-29(36)32(41)38-30-18-25-12-6-7-13-26(25)21-39(34(30)43)31(14-8-9-15-35)33(42)37-20-24-10-4-3-5-11-24/h3-7,10-13,16-17,29-31,40H,8-9,14-15,18-21,35-36H2,1-2H3,(H,37,42)(H,38,41)/t29-,30-,31?/m0/s1
• InChIKey: IAPCGFXZQBWWFU-XPZBDPFPSA-N
• XLogP: 2.76
• TPSA: 150.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
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 (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide?

The IUPAC name of (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide (CID 44581400) is (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide.

What is the SMILES notation for (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide?

The canonical SMILES for (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(C(CCCCN)C(=O)NCc2ccccc2)C1=O.

What is the InChIKey of (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide?

The InChIKey is IAPCGFXZQBWWFU-XPZBDPFPSA-N. The full InChI is InChI=1S/C34H43N5O4/c1-22-16-27(40)17-23(2)28(22)19-29(36)32(41)38-30-18-25-12-6-7-13-26(25)21-39(34(30)43)31(14-8-9-15-35)33(42)37-20-24-10-4-3-5-11-24/h3-7,10-13,16-17,29-31,40H,8-9,14-15,18-21,35-36H2,1-2H3,(H,37,42)(H,38,41)/t29-,30-,31?/m0/s1.

What are the key properties of (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide?

(2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide has a molecular weight of 585.75 g/mol, XLogP of 2.76, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-benzylhexanamide is sourced from PubChem (CID 44581400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).