5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C25H33N7O5 — CID 78113966

About 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 78113966) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 78113966
• Molecular Formula: C25H33N7O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.25
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)NC(CCCN=C(N)N)C(=O)O)co1
• InChI: InChI=1S/C25H33N7O5/c1-3-14(2)21(32-20(33)11-15-12-29-17-8-5-4-7-16(15)17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-10-28-25(26)27/h4-5,7-8,12-14,18,21,29H,3,6,9-11H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28)
• InChIKey: IXUHQJPJNUMHQP-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 201.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 78113966) is 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nc(C(=O)NC(CCCN=C(N)N)C(=O)O)co1.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is IXUHQJPJNUMHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-3-14(2)21(32-20(33)11-15-12-29-17-8-5-4-7-16(15)17)23-31-19(13-37-23)22(34)30-18(24(35)36)9-6-10-28-25(26)27/h4-5,7-8,12-14,18,21,29H,3,6,9-11H2,1-2H3,(H,30,34)(H,32,33)(H,35,36)(H4,26,27,28).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 511.58 g/mol, XLogP of 1.84, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 78113966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).