2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide

C29H44N8O6 — CID 23349534

About 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide

2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide (PubChem CID 23349534) has the molecular formula C29H44N8O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
• PubChem CID: 23349534
• Molecular Formula: C29H44N8O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.34
• IUPAC Name: 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide
• SMILES: Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(N)C(C)C)ccc12
• InChI: InChI=1S/C29H44N8O6/c1-15(2)11-21(37-28(42)25(30)16(3)4)26(40)34-14-23(38)36-20(7-6-10-33-29(31)32)27(41)35-18-8-9-19-17(5)12-24(39)43-22(19)13-18/h8-9,12-13,15-16,20-21,25H,6-7,10-11,14,30H2,1-5H3,(H,34,40)(H,35,41)(H,36,38)(H,37,42)(H4,31,32,33)
• InChIKey: KDIUOMXHXPXCRQ-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 237.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide?

The IUPAC name of 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide (CID 23349534) is 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide.

What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide?

The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide is Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(N)C(C)C)ccc12.

What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide?

The InChIKey is KDIUOMXHXPXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N8O6/c1-15(2)11-21(37-28(42)25(30)16(3)4)26(40)34-14-23(38)36-20(7-6-10-33-29(31)32)27(41)35-18-8-9-19-17(5)12-24(39)43-22(19)13-18/h8-9,12-13,15-16,20-21,25H,6-7,10-11,14,30H2,1-5H3,(H,34,40)(H,35,41)(H,36,38)(H,37,42)(H4,31,32,33).

What are the key properties of 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide?

2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 600.72 g/mol, XLogP of 0.21, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-3-methylbutanoyl)amino]-N-[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 23349534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).