2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid

C37H55N7O11S — CID 118054913

About 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid (PubChem CID 118054913) has the molecular formula C37H55N7O11S and a molecular weight of 805.95 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 118054913
• Molecular Formula: C37H55N7O11S
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.37
• IUPAC Name: 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid
• SMILES: O=CCN(CCN(CC(=O)O)CC(=O)O)CC(Cc1ccc(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1)N(CC=O)CC(=O)O
• InChI: InChI=1S/C37H55N7O11S/c45-18-16-42(14-15-43(22-33(49)50)23-34(51)52)21-28(44(17-19-46)24-35(53)54)20-26-9-11-27(12-10-26)39-32(48)8-2-1-5-13-38-31(47)7-4-3-6-30-36-29(25-56-30)40-37(55)41-36/h9-12,18-19,28-30,36H,1-8,13-17,20-25H2,(H,38,47)(H,39,48)(H,49,50)(H,51,52)(H,53,54)(H2,40,41,55)
• InChIKey: LDDXYAHJGONNCO-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 255.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid (CID 118054913) is 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid is O=CCN(CCN(CC(=O)O)CC(=O)O)CC(Cc1ccc(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)cc1)N(CC=O)CC(=O)O.

What is the InChIKey of 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid?

The InChIKey is LDDXYAHJGONNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O11S/c45-18-16-42(14-15-43(22-33(49)50)23-34(51)52)21-28(44(17-19-46)24-35(53)54)20-26-9-11-27(12-10-26)39-32(48)8-2-1-5-13-38-31(47)7-4-3-6-30-36-29(25-56-30)40-37(55)41-36/h9-12,18-19,28-30,36H,1-8,13-17,20-25H2,(H,38,47)(H,39,48)(H,49,50)(H,51,52)(H,53,54)(H2,40,41,55).

What are the key properties of 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid has a molecular weight of 805.95 g/mol, XLogP of 0.50, 30 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[[2-[carboxymethyl(2-oxoethyl)amino]-3-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]phenyl]propyl]-(2-oxoethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 118054913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).