ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate

C35H41N8O9P — CID 143434528

About ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate

ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate (PubChem CID 143434528) has the molecular formula C35H41N8O9P and a molecular weight of 748.73 g/mol. Its IUPAC name is ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate.

Molecular Properties

• Compound Name: ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate
• PubChem CID: 143434528
• Molecular Formula: C35H41N8O9P
• Molecular Weight: 748.73 g/mol
• Exact Mass: 748.27
• IUPAC Name: ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate
• SMILES: CC.COC(=O)c1cc(OC(=O)c2nc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCC4C=N5)cn3C)c[pH]2)cn1C
• InChI: InChI=1S/C33H35N8O9P.C2H6/c1-39-15-19(11-22(39)32(45)48-4)50-33(46)30-38-26(17-51-30)37-29(43)28-36-25(16-40(28)2)35-27(42)8-6-10-49-24-13-21-20(12-23(24)47-3)31(44)41-9-5-7-18(41)14-34-21;1-2/h11-18,51H,5-10H2,1-4H3,(H,35,42)(H,37,43);1-2H3
• InChIKey: ZMBXEMSPAIGNAB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 197.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.73
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate?

The IUPAC name of ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate (CID 143434528) is ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate.

What is the SMILES notation for ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate?

The canonical SMILES for ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate is CC.COC(=O)c1cc(OC(=O)c2nc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCC4C=N5)cn3C)c[pH]2)cn1C.

What is the InChIKey of ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate?

The InChIKey is ZMBXEMSPAIGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N8O9P.C2H6/c1-39-15-19(11-22(39)32(45)48-4)50-33(46)30-38-26(17-51-30)37-29(43)28-36-25(16-40(28)2)35-27(42)8-6-10-49-24-13-21-20(12-23(24)47-3)31(44)41-9-5-7-18(41)14-34-21;1-2/h11-18,51H,5-10H2,1-4H3,(H,35,42)(H,37,43);1-2H3.

What are the key properties of ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate?

ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate has a molecular weight of 748.73 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate is sourced from PubChem (CID 143434528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).