2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

C19H29N7O8S — CID 18257800

About 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (PubChem CID 18257800) has the molecular formula C19H29N7O8S and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• PubChem CID: 18257800
• Molecular Formula: C19H29N7O8S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.18
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H29N7O8S/c20-10(7-35)16(30)26-13(5-9-6-22-8-23-9)18(32)24-11(1-3-14(21)27)17(31)25-12(19(33)34)2-4-15(28)29/h6,8,10-13,35H,1-5,7,20H2,(H2,21,27)(H,22,23)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34)
• InChIKey: FORKQXIKLABZHU-UHFFFAOYSA-N
• XLogP: -3.12
• TPSA: 259.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	-3.12
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 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid (CID 18257800) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is FORKQXIKLABZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O8S/c20-10(7-35)16(30)26-13(5-9-6-22-8-23-9)18(32)24-11(1-3-14(21)27)17(31)25-12(19(33)34)2-4-15(28)29/h6,8,10-13,35H,1-5,7,20H2,(H2,21,27)(H,22,23)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34).

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

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid has a molecular weight of 515.55 g/mol, XLogP of -3.12, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18257800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).