5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

C35H38N6O6S — CID 159462934

About 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid

5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid (PubChem CID 159462934) has the molecular formula C35H38N6O6S and a molecular weight of 670.79 g/mol. Its IUPAC name is 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
• PubChem CID: 159462934
• Molecular Formula: C35H38N6O6S
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.26
• IUPAC Name: 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccc(CC(=O)NCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3C(=O)O)c3ccc(N)cc3oc-2c1
• InChI: InChI=1S/C35H38N6O6S/c36-20-7-10-23-27(16-20)47-28-17-21(37)8-11-24(28)32(23)22-9-6-19(14-25(22)34(44)45)15-31(43)39-13-3-12-38-30(42)5-2-1-4-29-33-26(18-48-29)40-35(46)41-33/h6-11,14,16-17,26,29,33,36H,1-5,12-13,15,18,37H2,(H,38,42)(H,39,43)(H,44,45)(H2,40,41,46)/b36-20+/t26-,29-,33-/m0/s1
• InChIKey: LUUXFQJGADFVCR-WCGFTHFASA-N
• XLogP: 3.86
• TPSA: 199.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid (CID 159462934) is 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(CC(=O)NCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3C(=O)O)c3ccc(N)cc3oc-2c1.

What is the InChIKey of 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

The InChIKey is LUUXFQJGADFVCR-WCGFTHFASA-N. The full InChI is InChI=1S/C35H38N6O6S/c36-20-7-10-23-27(16-20)47-28-17-21(37)8-11-24(28)32(23)22-9-6-19(14-25(22)34(44)45)15-31(43)39-13-3-12-38-30(42)5-2-1-4-29-33-26(18-48-29)40-35(46)41-33/h6-11,14,16-17,26,29,33,36H,1-5,12-13,15,18,37H2,(H,38,42)(H,39,43)(H,44,45)(H2,40,41,46)/b36-20+/t26-,29-,33-/m0/s1.

What are the key properties of 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid?

5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid has a molecular weight of 670.79 g/mol, XLogP of 3.86, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-2-oxoethyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 159462934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).