4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide

C51H46N8O6S2 — CID 166963061

About 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide (PubChem CID 166963061) has the molecular formula C51H46N8O6S2 and a molecular weight of 931.11 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide
• PubChem CID: 166963061
• Molecular Formula: C51H46N8O6S2
• Molecular Weight: 931.11 g/mol
• Exact Mass: 930.30
• IUPAC Name: 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C)c(C(=O)Nc5ccccc5)s4)nc3)n(C)c1)N=C[C@@H]1CC(c3ccc(-c4cc(C)cs4)nc3)=CCN1C2=O
• InChI: InChI=1S/C51H46N8O6S2/c1-30-19-45(66-29-30)39-14-12-33(25-52-39)32-16-17-59-37(21-32)27-54-41-24-44(43(64-4)23-38(41)51(59)63)65-18-8-11-47(60)55-36-22-42(58(3)28-36)49(61)57-35-13-15-40(53-26-35)46-20-31(2)48(67-46)50(62)56-34-9-6-5-7-10-34/h5-7,9-10,12-16,19-20,22-29,37H,8,11,17-18,21H2,1-4H3,(H,55,60)(H,56,62)(H,57,61)/t37-/m0/s1
• InChIKey: FLPNZAWLDKJYJE-QNGWXLTQSA-N
• XLogP: 10.21
• TPSA: 169.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.11
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide (CID 166963061) is 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C)c(C(=O)Nc5ccccc5)s4)nc3)n(C)c1)N=C[C@@H]1CC(c3ccc(-c4cc(C)cs4)nc3)=CCN1C2=O.

What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide?

The InChIKey is FLPNZAWLDKJYJE-QNGWXLTQSA-N. The full InChI is InChI=1S/C51H46N8O6S2/c1-30-19-45(66-29-30)39-14-12-33(25-52-39)32-16-17-59-37(21-32)27-54-41-24-44(43(64-4)23-38(41)51(59)63)65-18-8-11-47(60)55-36-22-42(58(3)28-36)49(61)57-35-13-15-40(53-26-35)46-20-31(2)48(67-46)50(62)56-34-9-6-5-7-10-34/h5-7,9-10,12-16,19-20,22-29,37H,8,11,17-18,21H2,1-4H3,(H,55,60)(H,56,62)(H,57,61)/t37-/m0/s1.

What are the key properties of 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide?

4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide has a molecular weight of 931.11 g/mol, XLogP of 10.21, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(6aS)-2-methoxy-8-[6-(4-methylthiophen-2-yl)-3-pyridinyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]pyrrole-2-carboxamide is sourced from PubChem (CID 166963061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).