4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C39H49N7O10S2 — CID 166770742

About 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 166770742) has the molecular formula C39H49N7O10S2 and a molecular weight of 839.99 g/mol. Its IUPAC name is 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 166770742
• Molecular Formula: C39H49N7O10S2
• Molecular Weight: 839.99 g/mol
• Exact Mass: 839.30
• IUPAC Name: 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)ccc1NC(=O)c1ccc(N)cc1Sc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C39H49N7O10S2/c1-53-32-22-25(6-13-30(32)43-38(49)29-12-7-26(40)23-34(29)58-28-10-8-27(9-11-28)46(51)52)37(48)42-15-17-55-19-21-56-20-18-54-16-14-41-35(47)5-3-2-4-33-36-31(24-57-33)44-39(50)45-36/h6-13,22-23,31,33,36H,2-5,14-21,24,40H2,1H3,(H,41,47)(H,42,48)(H,43,49)(H2,44,45,50)
• InChIKey: ANBMCPWBOKGRRH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 234.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.99
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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': '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-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 166770742) is 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide is COc1cc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC2SCC3NC(=O)NC32)ccc1NC(=O)c1ccc(N)cc1Sc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is ANBMCPWBOKGRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O10S2/c1-53-32-22-25(6-13-30(32)43-38(49)29-12-7-26(40)23-34(29)58-28-10-8-27(9-11-28)46(51)52)37(48)42-15-17-55-19-21-56-20-18-54-16-14-41-35(47)5-3-2-4-33-36-31(24-57-33)44-39(50)45-36/h6-13,22-23,31,33,36H,2-5,14-21,24,40H2,1H3,(H,41,47)(H,42,48)(H,43,49)(H2,44,45,50).

What are the key properties of 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 839.99 g/mol, XLogP of 4.21, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 166770742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).