ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate

C36H46N7O9P — CID 143434572

About ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate

ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate (PubChem CID 143434572) has the molecular formula C36H46N7O9P and a molecular weight of 751.78 g/mol. Its IUPAC name is ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate
• PubChem CID: 143434572
• Molecular Formula: C36H46N7O9P
• Molecular Weight: 751.78 g/mol
• Exact Mass: 751.31
• IUPAC Name: ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate
• SMILES: CC.COC(=O)c1cc(OC)cn1C.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3c[pH]n3C=O)n(C)c1)N=CC1CCCN1C2=O
• InChI: InChI=1S/C26H29N6O6P.C8H11NO3.C2H6/c1-30-13-16(9-20(30)25(35)29-23-14-39-32(23)15-33)28-24(34)6-4-8-38-22-11-19-18(10-21(22)37-2)26(36)31-7-3-5-17(31)12-27-19;1-9-5-6(11-2)4-7(9)8(10)12-3;1-2/h9-15,17,39H,3-8H2,1-2H3,(H,28,34)(H,29,35);4-5H,1-3H3;1-2H3
• InChIKey: ZDKOJHIZDMGGPD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 176.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.78
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate?

The IUPAC name of ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate (CID 143434572) is ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate?

The canonical SMILES for ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate is CC.COC(=O)c1cc(OC)cn1C.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3c[pH]n3C=O)n(C)c1)N=CC1CCCN1C2=O.

What is the InChIKey of ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate?

The InChIKey is ZDKOJHIZDMGGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N6O6P.C8H11NO3.C2H6/c1-30-13-16(9-20(30)25(35)29-23-14-39-32(23)15-33)28-24(34)6-4-8-38-22-11-19-18(10-21(22)37-2)26(36)31-7-3-5-17(31)12-27-19;1-9-5-6(11-2)4-7(9)8(10)12-3;1-2/h9-15,17,39H,3-8H2,1-2H3,(H,28,34)(H,29,35);4-5H,1-3H3;1-2H3.

What are the key properties of ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate?

ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate has a molecular weight of 751.78 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(1-formyl-2H-azaphosphet-4-yl)-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide;methyl 4-methoxy-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 143434572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).