2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C26H39N9O5 — CID 18493308

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18493308) has the molecular formula C26H39N9O5 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18493308
• Molecular Formula: C26H39N9O5
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.31
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C26H39N9O5/c1-15(2)21(25(39)40)35-24(38)20(11-16-7-4-3-5-8-16)34-23(37)19(9-6-10-31-26(28)29)33-22(36)18(27)12-17-13-30-14-32-17/h3-5,7-8,13-15,18-21H,6,9-12,27H2,1-2H3,(H,30,32)(H,33,36)(H,34,37)(H,35,38)(H,39,40)(H4,28,29,31)
• InChIKey: FDGYLXHQCLJLNH-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	-1.23
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-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 18493308) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FDGYLXHQCLJLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9O5/c1-15(2)21(25(39)40)35-24(38)20(11-16-7-4-3-5-8-16)34-23(37)19(9-6-10-31-26(28)29)33-22(36)18(27)12-17-13-30-14-32-17/h3-5,7-8,13-15,18-21H,6,9-12,27H2,1-2H3,(H,30,32)(H,33,36)(H,34,37)(H,35,38)(H,39,40)(H4,28,29,31).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 557.66 g/mol, XLogP of -1.23, 16 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-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18493308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).