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

C22H35N7O6 — CID 18492591

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18492591) has the molecular formula C22H35N7O6 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18492591
• Molecular Formula: C22H35N7O6
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.26
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)CN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H35N7O6/c1-12(2)18(29-17(31)11-23)20(33)28-16(10-13-5-7-14(30)8-6-13)19(32)27-15(21(34)35)4-3-9-26-22(24)25/h5-8,12,15-16,18,30H,3-4,9-11,23H2,1-2H3,(H,27,32)(H,28,33)(H,29,31)(H,34,35)(H4,24,25,26)
• InChIKey: XHMHDTRDVUXYLB-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	-1.86
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]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18492591) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C(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]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XHMHDTRDVUXYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O6/c1-12(2)18(29-17(31)11-23)20(33)28-16(10-13-5-7-14(30)8-6-13)19(32)27-15(21(34)35)4-3-9-26-22(24)25/h5-8,12,15-16,18,30H,3-4,9-11,23H2,1-2H3,(H,27,32)(H,28,33)(H,29,31)(H,34,35)(H4,24,25,26).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 493.57 g/mol, XLogP of -1.86, 14 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]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18492591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).