4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide

C34H41IN8O6 — CID 170244846

About 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide

4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide (PubChem CID 170244846) has the molecular formula C34H41IN8O6 and a molecular weight of 784.66 g/mol. Its IUPAC name is 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
• PubChem CID: 170244846
• Molecular Formula: C34H41IN8O6
• Molecular Weight: 784.66 g/mol
• Exact Mass: 784.22
• IUPAC Name: 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
• SMILES: C=C1CC2C=Nc3cc(OCCCC(=O)N(I)c4cc(C(=O)Nc5cc(C(=O)NCCCNC)n(C)c5)n(C)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C34H41IN8O6/c1-21-12-23-17-38-26-16-30(29(48-5)15-25(26)34(47)42(23)18-21)49-11-6-8-31(44)43(35)24-14-28(41(4)20-24)33(46)39-22-13-27(40(3)19-22)32(45)37-10-7-9-36-2/h13-17,19-20,23,36H,1,6-12,18H2,2-5H3,(H,37,45)(H,39,46)
• InChIKey: YRDQZBFYHZPVCA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 151.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide?

The IUPAC name of 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide (CID 170244846) is 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide.

What is the SMILES notation for 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide?

The canonical SMILES for 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide is C=C1CC2C=Nc3cc(OCCCC(=O)N(I)c4cc(C(=O)Nc5cc(C(=O)NCCCNC)n(C)c5)n(C)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide?

The InChIKey is YRDQZBFYHZPVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41IN8O6/c1-21-12-23-17-38-26-16-30(29(48-5)15-25(26)34(47)42(23)18-21)49-11-6-8-31(44)43(35)24-14-28(41(4)20-24)33(46)39-22-13-27(40(3)19-22)32(45)37-10-7-9-36-2/h13-17,19-20,23,36H,1,6-12,18H2,2-5H3,(H,37,45)(H,39,46).

What are the key properties of 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide?

4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide has a molecular weight of 784.66 g/mol, XLogP of 3.99, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[iodo-[4-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 170244846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).