2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

C36H41N5O14 — CID 137361763

About 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid

2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (PubChem CID 137361763) has the molecular formula C36H41N5O14 and a molecular weight of 767.75 g/mol. Its IUPAC name is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• PubChem CID: 137361763
• Molecular Formula: C36H41N5O14
• Molecular Weight: 767.75 g/mol
• Exact Mass: 767.27
• IUPAC Name: 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccnc1
• InChI: InChI=1S/C36H41N5O14/c1-3-5-6-9-23(26(4-2)41(20-42)55-36(52)22-8-7-14-37-17-22)32(47)38-19-39-34(49)28-13-12-27(54-28)21-10-11-24(29(15-21)53-18-31(45)46)33(48)40-25(35(50)51)16-30(43)44/h7-8,10-15,17,20,23,25-26H,3-6,9,16,18-19H2,1-2H3,(H,38,47)(H,39,49)(H,40,48)(H,43,44)(H,45,46)(H,50,51)/t23?,25?,26-/m1/s1
• InChIKey: BNAZYGXWPOFSKF-QDQFNNJSSA-N
• XLogP: 2.47
• TPSA: 281.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.75
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	6
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid (CID 137361763) is 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccnc1.

What is the InChIKey of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

The InChIKey is BNAZYGXWPOFSKF-QDQFNNJSSA-N. The full InChI is InChI=1S/C36H41N5O14/c1-3-5-6-9-23(26(4-2)41(20-42)55-36(52)22-8-7-14-37-17-22)32(47)38-19-39-34(49)28-13-12-27(54-28)21-10-11-24(29(15-21)53-18-31(45)46)33(48)40-25(35(50)51)16-30(43)44/h7-8,10-15,17,20,23,25-26H,3-6,9,16,18-19H2,1-2H3,(H,38,47)(H,39,49)(H,40,48)(H,43,44)(H,45,46)(H,50,51)/t23?,25?,26-/m1/s1.

What are the key properties of 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid?

2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid has a molecular weight of 767.75 g/mol, XLogP of 2.47, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(carboxymethoxy)-4-[5-[[2-[(1R)-1-[formyl(pyridine-3-carbonyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 137361763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).