N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide

C24H30N8O3 — CID 90681325

About N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide

N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide (PubChem CID 90681325) has the molecular formula C24H30N8O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
• PubChem CID: 90681325
• Molecular Formula: C24H30N8O3
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
• SMILES: NC(=O)C(CCCN=C(N)N)NC(=O)c1cccc(NC(=O)C(N)Cc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C24H30N8O3/c25-18(12-15-13-30-19-8-2-1-7-17(15)19)23(35)31-16-6-3-5-14(11-16)22(34)32-20(21(26)33)9-4-10-29-24(27)28/h1-3,5-8,11,13,18,20,30H,4,9-10,12,25H2,(H2,26,33)(H,31,35)(H,32,34)(H4,27,28,29)
• InChIKey: QCLZMOVVSXGSEJ-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 207.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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 N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

The IUPAC name of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide (CID 90681325) is N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide.

What is the SMILES notation for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

The canonical SMILES for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide is NC(=O)C(CCCN=C(N)N)NC(=O)c1cccc(NC(=O)C(N)Cc2c[nH]c3ccccc23)c1.

What is the InChIKey of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

The InChIKey is QCLZMOVVSXGSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3/c25-18(12-15-13-30-19-8-2-1-7-17(15)19)23(35)31-16-6-3-5-14(11-16)22(34)32-20(21(26)33)9-4-10-29-24(27)28/h1-3,5-8,11,13,18,20,30H,4,9-10,12,25H2,(H2,26,33)(H,31,35)(H,32,34)(H4,27,28,29).

What are the key properties of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide?

N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide has a molecular weight of 478.56 g/mol, XLogP of 0.31, 11 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide is sourced from PubChem (CID 90681325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).