5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C23H31N7O7S — CID 18258041

About 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18258041) has the molecular formula C23H31N7O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18258041
• Molecular Formula: C23H31N7O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.20
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C23H31N7O7S/c24-15(10-38)20(33)29-18(8-13-9-26-11-27-13)22(35)30-17(7-12-1-3-14(31)4-2-12)21(34)28-16(23(36)37)5-6-19(25)32/h1-4,9,11,15-18,31,38H,5-8,10,24H2,(H2,25,32)(H,26,27)(H,28,34)(H,29,33)(H,30,35)(H,36,37)
• InChIKey: XPPINJZUHBYRNA-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 242.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 18258041) is 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XPPINJZUHBYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O7S/c24-15(10-38)20(33)29-18(8-13-9-26-11-27-13)22(35)30-17(7-12-1-3-14(31)4-2-12)21(34)28-16(23(36)37)5-6-19(25)32/h1-4,9,11,15-18,31,38H,5-8,10,24H2,(H2,25,32)(H,26,27)(H,28,34)(H,29,33)(H,30,35)(H,36,37).

What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 549.61 g/mol, XLogP of -2.04, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).