2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H34N10O6S — CID 18478393

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18478393) has the molecular formula C20H34N10O6S and a molecular weight of 542.62 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18478393
• Molecular Formula: C20H34N10O6S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H34N10O6S/c21-11(3-4-15(22)31)16(32)30-14(8-37)18(34)28-12(2-1-5-26-20(23)24)17(33)29-13(19(35)36)6-10-7-25-9-27-10/h7,9,11-14,37H,1-6,8,21H2,(H2,22,31)(H,25,27)(H,28,34)(H,29,33)(H,30,32)(H,35,36)(H4,23,24,26)
• InChIKey: IEKDKWOLLJJMLQ-UHFFFAOYSA-N
• XLogP: -3.93
• TPSA: 286.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18478393) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)CCC(N)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is IEKDKWOLLJJMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N10O6S/c21-11(3-4-15(22)31)16(32)30-14(8-37)18(34)28-12(2-1-5-26-20(23)24)17(33)29-13(19(35)36)6-10-7-25-9-27-10/h7,9,11-14,37H,1-6,8,21H2,(H2,22,31)(H,25,27)(H,28,34)(H,29,33)(H,30,32)(H,35,36)(H4,23,24,26).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 542.62 g/mol, XLogP of -3.93, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18478393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).