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

C30H39N9O6 — CID 22657302

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22657302) has the molecular formula C30H39N9O6 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 22657302
• Molecular Formula: C30H39N9O6
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C30H39N9O6/c31-20(15-25(32)40)26(41)38-23(13-17-7-2-1-3-8-17)28(43)37-22(11-6-12-35-30(33)34)27(42)39-24(29(44)45)14-18-16-36-21-10-5-4-9-19(18)21/h1-5,7-10,16,20,22-24,36H,6,11-15,31H2,(H2,32,40)(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H4,33,34,35)
• InChIKey: WVUQVEZMIIOQDQ-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 273.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	-1.25
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-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22657302) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is WVUQVEZMIIOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O6/c31-20(15-25(32)40)26(41)38-23(13-17-7-2-1-3-8-17)28(43)37-22(11-6-12-35-30(33)34)27(42)39-24(29(44)45)14-18-16-36-21-10-5-4-9-19(18)21/h1-5,7-10,16,20,22-24,36H,6,11-15,31H2,(H2,32,40)(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H4,33,34,35).

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 621.70 g/mol, XLogP of -1.25, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22657302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).