2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C23H37N7O6 — CID 18489033

About 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18489033) has the molecular formula C23H37N7O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18489033
• Molecular Formula: C23H37N7O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H37N7O6/c1-13(2)10-17(28-19(32)12-24)20(33)30-18(11-14-5-7-15(31)8-6-14)21(34)29-16(22(35)36)4-3-9-27-23(25)26/h5-8,13,16-18,31H,3-4,9-12,24H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)(H,35,36)(H4,25,26,27)
• InChIKey: PYCLABPAXJMDOW-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-1.47
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-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18489033) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is PYCLABPAXJMDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O6/c1-13(2)10-17(28-19(32)12-24)20(33)30-18(11-14-5-7-15(31)8-6-14)21(34)29-16(22(35)36)4-3-9-27-23(25)26/h5-8,13,16-18,31H,3-4,9-12,24H2,1-2H3,(H,28,32)(H,29,34)(H,30,33)(H,35,36)(H4,25,26,27).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 507.59 g/mol, XLogP of -1.47, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18489033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).