(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide

C42H53N11O5 — CID 11556851

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide (PubChem CID 11556851) has the molecular formula C42H53N11O5 and a molecular weight of 791.96 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide
• PubChem CID: 11556851
• Molecular Formula: C42H53N11O5
• Molecular Weight: 791.96 g/mol
• Exact Mass: 791.42
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNNC(=O)NCc1ccccc1)C(=O)N[C@H](CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C42H53N11O5/c1-28(54)49-38(22-33-26-44-27-47-33)41(57)52-37(20-29-12-4-2-5-13-29)40(56)51-36(18-10-11-19-48-53-42(58)46-24-30-14-6-3-7-15-30)39(55)50-32(23-43)21-31-25-45-35-17-9-8-16-34(31)35/h2-9,12-17,25-27,32,36-38,45,48H,10-11,18-24,43H2,1H3,(H,44,47)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H2,46,53,58)/t32-,36-,37+,38-/m0/s1
• InChIKey: DOIRQXUOJBPDEE-OYBCCFHMSA-N
• XLogP: 2.01
• TPSA: 240.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.96
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide (CID 11556851) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNNC(=O)NCc1ccccc1)C(=O)N[C@H](CN)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide?

The InChIKey is DOIRQXUOJBPDEE-OYBCCFHMSA-N. The full InChI is InChI=1S/C42H53N11O5/c1-28(54)49-38(22-33-26-44-27-47-33)41(57)52-37(20-29-12-4-2-5-13-29)40(56)51-36(18-10-11-19-48-53-42(58)46-24-30-14-6-3-7-15-30)39(55)50-32(23-43)21-31-25-45-35-17-9-8-16-34(31)35/h2-9,12-17,25-27,32,36-38,45,48H,10-11,18-24,43H2,1H3,(H,44,47)(H,49,54)(H,50,55)(H,51,56)(H,52,57)(H2,46,53,58)/t32-,36-,37+,38-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide has a molecular weight of 791.96 g/mol, XLogP of 2.01, 22 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(benzylcarbamoyl)hydrazinyl]hexanamide is sourced from PubChem (CID 11556851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).