(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide

C23H33N7O4 — CID 91570362

About (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 91570362) has the molecular formula C23H33N7O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 91570362
• Molecular Formula: C23H33N7O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.26
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C23H33N7O4/c24-9-5-4-8-19(22(33)28-18(14-31)10-16-6-2-1-3-7-16)30-23(34)20(29-21(32)12-25)11-17-13-26-15-27-17/h1-3,6-7,13-15,18-20H,4-5,8-12,24-25H2,(H,26,27)(H,28,33)(H,29,32)(H,30,34)/t18-,19-,20-/m0/s1
• InChIKey: FEHDVNDPIPRHBD-UFYCRDLUSA-N
• XLogP: -1.06
• TPSA: 185.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 91570362) is (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide is NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N[C@H](C=O)Cc1ccccc1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is FEHDVNDPIPRHBD-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H33N7O4/c24-9-5-4-8-19(22(33)28-18(14-31)10-16-6-2-1-3-7-16)30-23(34)20(29-21(32)12-25)11-17-13-26-15-27-17/h1-3,6-7,13-15,18-20H,4-5,8-12,24-25H2,(H,26,27)(H,28,33)(H,29,32)(H,30,34)/t18-,19-,20-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 471.56 g/mol, XLogP of -1.06, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 91570362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).