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

C25H36N10O7 — CID 22652817

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

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 22652817) has the molecular formula C25H36N10O7 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22652817
• Molecular Formula: C25H36N10O7
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.28
• IUPAC Name: 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C25H36N10O7/c26-14(9-19(27)36)21(38)33-16(6-3-7-31-25(29)30)22(39)34-17(23(40)35-18(24(41)42)10-20(28)37)8-12-11-32-15-5-2-1-4-13(12)15/h1-2,4-5,11,14,16-18,32H,3,6-10,26H2,(H2,27,36)(H2,28,37)(H,33,38)(H,34,39)(H,35,40)(H,41,42)(H4,29,30,31)
• InChIKey: BGAYMECAXMFZJJ-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 316.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	-3.62
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 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 22652817) is 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is BGAYMECAXMFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N10O7/c26-14(9-19(27)36)21(38)33-16(6-3-7-31-25(29)30)22(39)34-17(23(40)35-18(24(41)42)10-20(28)37)8-12-11-32-15-5-2-1-4-13(12)15/h1-2,4-5,11,14,16-18,32H,3,6-10,26H2,(H2,27,36)(H2,28,37)(H,33,38)(H,34,39)(H,35,40)(H,41,42)(H4,29,30,31).

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

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 588.63 g/mol, XLogP of -3.62, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22652817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).