2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H41N9O6 — CID 18244149

About 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18244149) has the molecular formula C27H41N9O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18244149
• Molecular Formula: C27H41N9O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.32
• IUPAC Name: 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H41N9O6/c1-3-14(2)22(36-23(38)17(28)8-6-10-32-27(30)31)25(40)34-19(12-21(29)37)24(39)35-20(26(41)42)11-15-13-33-18-9-5-4-7-16(15)18/h4-5,7,9,13-14,17,19-20,22,33H,3,6,8,10-12,28H2,1-2H3,(H2,29,37)(H,34,40)(H,35,39)(H,36,38)(H,41,42)(H4,30,31,32)
• InChIKey: BEBSGNLGKVZLBR-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-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18244149) is 2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

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

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

2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic 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-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18244149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).