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

C22H36N10O8 — CID 22701134

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

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 22701134) has the molecular formula C22H36N10O8 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 22701134
• Molecular Formula: C22H36N10O8
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H36N10O8/c23-12(3-5-16(24)33)18(36)30-13(2-1-7-28-22(25)26)19(37)32-15(8-11-9-27-10-29-11)20(38)31-14(21(39)40)4-6-17(34)35/h9-10,12-15H,1-8,23H2,(H2,24,33)(H,27,29)(H,30,36)(H,31,38)(H,32,37)(H,34,35)(H,39,40)(H4,25,26,28)
• InChIKey: QNYGZPBOQYEHBI-UHFFFAOYSA-N
• XLogP: -4.00
• TPSA: 324.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	-4.00
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 22701134) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is QNYGZPBOQYEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O8/c23-12(3-5-16(24)33)18(36)30-13(2-1-7-28-22(25)26)19(37)32-15(8-11-9-27-10-29-11)20(38)31-14(21(39)40)4-6-17(34)35/h9-10,12-15H,1-8,23H2,(H2,24,33)(H,27,29)(H,30,36)(H,31,38)(H,32,37)(H,34,35)(H,39,40)(H4,25,26,28).

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

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 568.59 g/mol, XLogP of -4.00, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22701134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).