2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C30H43N7O6 — CID 18501280

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18501280) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18501280
• Molecular Formula: C30H43N7O6
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.33
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C30H43N7O6/c1-3-18(2)25(31)28(41)35-22(10-7-15-34-30(32)33)26(39)36-23(16-19-8-5-4-6-9-19)27(40)37-24(29(42)43)17-20-11-13-21(38)14-12-20/h4-6,8-9,11-14,18,22-25,38H,3,7,10,15-17,31H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,42,43)(H4,32,33,34)
• InChIKey: OPMKURZSZLVVMM-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	8
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-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18501280) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is OPMKURZSZLVVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-3-18(2)25(31)28(41)35-22(10-7-15-34-30(32)33)26(39)36-23(16-19-8-5-4-6-9-19)27(40)37-24(29(42)43)17-20-11-13-21(38)14-12-20/h4-6,8-9,11-14,18,22-25,38H,3,7,10,15-17,31H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)(H,42,43)(H4,32,33,34).

What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 597.72 g/mol, XLogP of 0.14, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18501280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).