4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide

C44H47N7O6S2 — CID 142617160

IUPAC4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)SSC)n(C)c4)cc3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C44H47N7O6S2/c1-44(2,59-58-6)26-46-41(53)36-19-29(24-49(36)3)27-13-15-30(16-14-27)48-42(54)37-20-31(25-50(37)4)47-40(52)12-9-17-57-39-22-34-33(21-38(39)56-5)43(55)51-32(23-45-34)18-28-10-7-8-11-35(28)51/h7-8,10-11,13-16,19-25,32H,9,12,17-18,26H2,1-6H3,(H,46,53)(H,47,52)(H,48,54)/t32-/m0/s1
InChIKeyKQOIYPPUWXSJHH-YTTGMZPUSA-N
MW834.04 g/mol
LogP7.90
Rot. Bonds15

About 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide

4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide (PubChem CID 142617160) has the molecular formula C44H47N7O6S2 and a molecular weight of 834.04 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
PubChem CID142617160
Molecular FormulaC44H47N7O6S2
Molecular Weight834.04 g/mol
Exact Mass833.30
IUPAC Name4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)SSC)n(C)c4)cc3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C44H47N7O6S2/c1-44(2,59-58-6)26-46-41(53)36-19-29(24-49(36)3)27-13-15-30(16-14-27)48-42(54)37-20-31(25-50(37)4)47-40(52)12-9-17-57-39-22-34-33(21-38(39)56-5)43(55)51-32(23-45-34)18-28-10-7-8-11-35(28)51/h7-8,10-11,13-16,19-25,32H,9,12,17-18,26H2,1-6H3,(H,46,53)(H,47,52)(H,48,54)/t32-/m0/s1
InChIKeyKQOIYPPUWXSJHH-YTTGMZPUSA-N
XLogP7.90
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.04
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide (CID 142617160) is 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)SSC)n(C)c4)cc3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The InChIKey is KQOIYPPUWXSJHH-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H47N7O6S2/c1-44(2,59-58-6)26-46-41(53)36-19-29(24-49(36)3)27-13-15-30(16-14-27)48-42(54)37-20-31(25-50(37)4)47-40(52)12-9-17-57-39-22-34-33(21-38(39)56-5)43(55)51-32(23-45-34)18-28-10-7-8-11-35(28)51/h7-8,10-11,13-16,19-25,32H,9,12,17-18,26H2,1-6H3,(H,46,53)(H,47,52)(H,48,54)/t32-/m0/s1.
What are the key properties of 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide has a molecular weight of 834.04 g/mol, XLogP of 7.90, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 142617160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).