3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C27H40N8O7 — CID 22703680

About 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22703680) has the molecular formula C27H40N8O7 and a molecular weight of 588.67 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22703680
• Molecular Formula: C27H40N8O7
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.30
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H40N8O7/c1-14(2)10-17(28)23(38)34-20(12-22(36)37)25(40)33-19(8-5-9-31-27(29)30)24(39)35-21(26(41)42)11-15-13-32-18-7-4-3-6-16(15)18/h3-4,6-7,13-14,17,19-21,32H,5,8-12,28H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)(H,41,42)(H4,29,30,31)
• InChIKey: RFCDYZDPUFOZDF-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 268.11 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	588.67
LogP ≤ 5	-0.85
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 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 22703680) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RFCDYZDPUFOZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O7/c1-14(2)10-17(28)23(38)34-20(12-22(36)37)25(40)33-19(8-5-9-31-27(29)30)24(39)35-21(26(41)42)11-15-13-32-18-7-4-3-6-16(15)18/h3-4,6-7,13-14,17,19-21,32H,5,8-12,28H2,1-2H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)(H,41,42)(H4,29,30,31).

What are the key properties of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 588.67 g/mol, XLogP of -0.85, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22703680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).