1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide

C48H52N10O8 — CID 147405627

About 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide

1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 147405627) has the molecular formula C48H52N10O8 and a molecular weight of 897.01 g/mol. Its IUPAC name is 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide
• PubChem CID: 147405627
• Molecular Formula: C48H52N10O8
• Molecular Weight: 897.01 g/mol
• Exact Mass: 896.40
• IUPAC Name: 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide
• SMILES: C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)N7CCc8cc(C(=O)NCCCO)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C48H52N10O8/c1-28-16-34-23-50-36-22-41(29(2)17-35(36)47(64)58(34)24-28)66-15-6-8-43(61)52-42-27-56(5)44(53-42)40(60)19-30-18-38(54(3)25-30)46(63)51-33-21-39(55(4)26-33)48(65)57-13-11-31-20-32(9-10-37(31)57)45(62)49-12-7-14-59/h9-10,17-18,20-23,25-27,34,59H,1,6-8,11-16,19,24H2,2-5H3,(H,49,62)(H,51,63)(H,52,61)/t34-/m0/s1
• InChIKey: DPPNBTXCTYUAPV-UMSFTDKQSA-N
• XLogP: 4.68
• TPSA: 214.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.01
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide?

The IUPAC name of 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide (CID 147405627) is 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide.

What is the SMILES notation for 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide?

The canonical SMILES for 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide is C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)N7CCc8cc(C(=O)NCCCO)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.

What is the InChIKey of 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide?

The InChIKey is DPPNBTXCTYUAPV-UMSFTDKQSA-N. The full InChI is InChI=1S/C48H52N10O8/c1-28-16-34-23-50-36-22-41(29(2)17-35(36)47(64)58(34)24-28)66-15-6-8-43(61)52-42-27-56(5)44(53-42)40(60)19-30-18-38(54(3)25-30)46(63)51-33-21-39(55(4)26-33)48(65)57-13-11-31-20-32(9-10-37(31)57)45(62)49-12-7-14-59/h9-10,17-18,20-23,25-27,34,59H,1,6-8,11-16,19,24H2,2-5H3,(H,49,62)(H,51,63)(H,52,61)/t34-/m0/s1.

What are the key properties of 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide?

1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 897.01 g/mol, XLogP of 4.68, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-N-(3-hydroxypropyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 147405627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).