4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid

C29H43N5O9S — CID 11157976

About 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid

4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid (PubChem CID 11157976) has the molecular formula C29H43N5O9S and a molecular weight of 637.76 g/mol. Its IUPAC name is 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
• PubChem CID: 11157976
• Molecular Formula: C29H43N5O9S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.28
• IUPAC Name: 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
• SMILES: COc1cc(C(C)NC(=O)CCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c([N+](=O)[O-])cc1OCCCC(=O)O
• InChI: InChI=1S/C29H43N5O9S/c1-18(19-15-22(42-2)23(16-21(19)34(40)41)43-14-8-12-27(37)38)31-26(36)11-4-3-7-13-30-25(35)10-6-5-9-24-28-20(17-44-24)32-29(39)33-28/h15-16,18,20,24,28H,3-14,17H2,1-2H3,(H,30,35)(H,31,36)(H,37,38)(H2,32,33,39)/t18?,20-,24-,28-/m1/s1
• InChIKey: YDQNAJZQSDUCIN-GGBPTAKJSA-N
• XLogP: 3.43
• TPSA: 198.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?

The IUPAC name of 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid (CID 11157976) is 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?

The canonical SMILES for 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid is COc1cc(C(C)NC(=O)CCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)c([N+](=O)[O-])cc1OCCCC(=O)O.

What is the InChIKey of 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?

The InChIKey is YDQNAJZQSDUCIN-GGBPTAKJSA-N. The full InChI is InChI=1S/C29H43N5O9S/c1-18(19-15-22(42-2)23(16-21(19)34(40)41)43-14-8-12-27(37)38)31-26(36)11-4-3-7-13-30-25(35)10-6-5-9-24-28-20(17-44-24)32-29(39)33-28/h15-16,18,20,24,28H,3-14,17H2,1-2H3,(H,30,35)(H,31,36)(H,37,38)(H2,32,33,39)/t18?,20-,24-,28-/m1/s1.

What are the key properties of 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid?

4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid has a molecular weight of 637.76 g/mol, XLogP of 3.43, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 11157976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).