(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C41H47N11O7 — CID 175867530

About (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175867530) has the molecular formula C41H47N11O7 and a molecular weight of 805.90 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 175867530
• Molecular Formula: C41H47N11O7
• Molecular Weight: 805.90 g/mol
• Exact Mass: 805.37
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(N)=NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C41H47N11O7/c42-41(43)45-17-9-16-31(37(55)52-34(40(58)59)19-27-21-46-30-15-8-7-14-29(27)30)50-38(56)32(18-25-10-3-1-4-11-25)51-39(57)33(20-28-22-44-24-48-28)49-35(53)23-47-36(54)26-12-5-2-6-13-26/h1-8,10-15,21-22,24,31-34,46H,9,16-20,23H2,(H,44,48)(H,47,54)(H,49,53)(H,50,56)(H,51,57)(H,52,55)(H,58,59)(H4,42,43,45)/t31-,32-,33+,34+/m1/s1
• InChIKey: HESVJIQXRDRSDF-WZJLIZBTSA-N
• XLogP: 0.43
• TPSA: 291.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.90
LogP ≤ 5	0.43
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 175867530) is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(N)=NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is HESVJIQXRDRSDF-WZJLIZBTSA-N. The full InChI is InChI=1S/C41H47N11O7/c42-41(43)45-17-9-16-31(37(55)52-34(40(58)59)19-27-21-46-30-15-8-7-14-29(27)30)50-38(56)32(18-25-10-3-1-4-11-25)51-39(57)33(20-28-22-44-24-48-28)49-35(53)23-47-36(54)26-12-5-2-6-13-26/h1-8,10-15,21-22,24,31-34,46H,9,16-20,23H2,(H,44,48)(H,47,54)(H,49,53)(H,50,56)(H,51,57)(H,52,55)(H,58,59)(H4,42,43,45)/t31-,32-,33+,34+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 805.90 g/mol, XLogP of 0.43, 21 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175867530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).