N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide

C46H54N4O7S — CID 147724156

About N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide

N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide (PubChem CID 147724156) has the molecular formula C46H54N4O7S and a molecular weight of 811.04 g/mol. Its IUPAC name is N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide
• PubChem CID: 147724156
• Molecular Formula: C46H54N4O7S
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.39
• IUPAC Name: N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide
• SMILES: [3H]/C=C1\C[C@H]2CCc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/[3H])C[C@H]5C=N6)cc(N(CC(C)(C)SC)C(=O)CCOC)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C46H54N4O7S/c1-28-13-34-10-9-33-19-40(30(3)15-37(33)44(52)48(34)23-28)56-25-31-16-32(18-35(17-31)50(27-46(4,5)58-8)43(51)11-12-54-6)26-57-42-21-39-38(20-41(42)55-7)45(53)49-24-29(2)14-36(49)22-47-39/h15-22,34,36H,1-2,9-14,23-27H2,3-8H3/t34-,36+/m1/s1/i1T,2T/b28-1+,29-2+
• InChIKey: GXDNEONOYMTXHM-NKIDADOFSA-N
• XLogP: 7.88
• TPSA: 110.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide?

The IUPAC name of N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide (CID 147724156) is N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide.

What is the SMILES notation for N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide?

The canonical SMILES for N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide is [3H]/C=C1\C[C@H]2CCc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/[3H])C[C@H]5C=N6)cc(N(CC(C)(C)SC)C(=O)CCOC)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide?

The InChIKey is GXDNEONOYMTXHM-NKIDADOFSA-N. The full InChI is InChI=1S/C46H54N4O7S/c1-28-13-34-10-9-33-19-40(30(3)15-37(33)44(52)48(34)23-28)56-25-31-16-32(18-35(17-31)50(27-46(4,5)58-8)43(51)11-12-54-6)26-57-42-21-39-38(20-41(42)55-7)45(53)49-24-29(2)14-36(49)22-47-39/h15-22,34,36H,1-2,9-14,23-27H2,3-8H3/t34-,36+/m1/s1/i1T,2T/b28-1+,29-2+.

What are the key properties of N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide?

N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide has a molecular weight of 811.04 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(6aS)-2-methoxy-11-oxo-8-(tritiomethylidene)-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aR)-2-methyl-11-oxo-8-(tritiomethylidene)-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxymethyl]phenyl]-3-methoxy-N-(2-methyl-2-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 147724156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).