2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

C27H41N9O6 — CID 22652824

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 22652824) has the molecular formula C27H41N9O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 22652824
• Molecular Formula: C27H41N9O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.32
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C27H41N9O6/c1-3-14(2)22(26(41)42)36-25(40)20(11-15-13-33-18-8-5-4-7-16(15)18)35-24(39)19(9-6-10-32-27(30)31)34-23(38)17(28)12-21(29)37/h4-5,7-8,13-14,17,19-20,22,33H,3,6,9-12,28H2,1-2H3,(H2,29,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,30,31,32)
• InChIKey: ABCBXIFOJZSBED-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 273.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid (CID 22652824) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is ABCBXIFOJZSBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N9O6/c1-3-14(2)22(26(41)42)36-25(40)20(11-15-13-33-18-8-5-4-7-16(15)18)35-24(39)19(9-6-10-32-27(30)31)34-23(38)17(28)12-21(29)37/h4-5,7-8,13-14,17,19-20,22,33H,3,6,9-12,28H2,1-2H3,(H2,29,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H4,30,31,32).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 587.68 g/mol, XLogP of -1.45, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 22652824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).