4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid

C33H37N7O5 — CID 174912782

About 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid

4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid (PubChem CID 174912782) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid
• PubChem CID: 174912782
• Molecular Formula: C33H37N7O5
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.29
• IUPAC Name: 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(C(=O)O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H37N7O5/c1-21(41)38-27(17-10-18-36-33(34)35)31(43)39-28(19-22-20-37-26-16-9-8-15-25(22)26)30(42)29(32(44)45)40(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-9,11-16,20,27-29,37H,10,17-19H2,1H3,(H,38,41)(H,39,43)(H,44,45)(H4,34,35,36)
• InChIKey: ICGUEGYLKWPHRH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 196.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid?

The IUPAC name of 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid (CID 174912782) is 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid.

What is the SMILES notation for 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid?

The canonical SMILES for 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid is CC(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)C(C(=O)O)N(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid?

The InChIKey is ICGUEGYLKWPHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-21(41)38-27(17-10-18-36-33(34)35)31(43)39-28(19-22-20-37-26-16-9-8-15-25(22)26)30(42)29(32(44)45)40(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-9,11-16,20,27-29,37H,10,17-19H2,1H3,(H,38,41)(H,39,43)(H,44,45)(H4,34,35,36).

What are the key properties of 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid?

4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid has a molecular weight of 611.70 g/mol, XLogP of 2.61, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(1H-indol-3-yl)-3-oxo-2-(N-phenylanilino)pentanoic acid is sourced from PubChem (CID 174912782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).