methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate

C32H33N7O9S2 — CID 71066765

About methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate

methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate (PubChem CID 71066765) has the molecular formula C32H33N7O9S2 and a molecular weight of 723.79 g/mol. Its IUPAC name is methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate
• PubChem CID: 71066765
• Molecular Formula: C32H33N7O9S2
• Molecular Weight: 723.79 g/mol
• Exact Mass: 723.18
• IUPAC Name: methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(OC(=O)C2CSC(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)=N2)n1
• InChI: InChI=1S/C32H33N7O9S2/c1-38-14-17(10-23(38)27(41)37-31-35-22(15-49-31)30(44)48-32-36-21(16-50-32)29(43)46-3)34-26(40)7-5-9-47-25-12-20-19(11-24(25)45-2)28(42)39-8-4-6-18(39)13-33-20/h10-14,16,18,22H,4-9,15H2,1-3H3,(H,34,40)(H,35,37,41)/t18-,22?/m0/s1
• InChIKey: XZZQNFJSKIOXHN-HXBUSHRASA-N
• XLogP: 3.20
• TPSA: 192.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.79
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate (CID 71066765) is methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate is COC(=O)c1csc(OC(=O)C2CSC(NC(=O)c3cc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)cn3C)=N2)n1.

What is the InChIKey of methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate?

The InChIKey is XZZQNFJSKIOXHN-HXBUSHRASA-N. The full InChI is InChI=1S/C32H33N7O9S2/c1-38-14-17(10-23(38)27(41)37-31-35-22(15-49-31)30(44)48-32-36-21(16-50-32)29(43)46-3)34-26(40)7-5-9-47-25-12-20-19(11-24(25)45-2)28(42)39-8-4-6-18(39)13-33-20/h10-14,16,18,22H,4-9,15H2,1-3H3,(H,34,40)(H,35,37,41)/t18-,22?/m0/s1.

What are the key properties of methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate?

methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate has a molecular weight of 723.79 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-4,5-dihydro-1,3-thiazole-4-carbonyl]oxy-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71066765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).