4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide

C42H44N6O6S3 — CID 155524068

IUPAC4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C42H44N6O6S3/c1-42(2,57-55-5)24-44-40(51)37-17-27-15-28(12-13-36(27)56-37)46-39(50)33-18-29(23-47(33)3)45-38(49)11-8-14-54-35-20-32-31(19-34(35)53-4)41(52)48-22-26-10-7-6-9-25(26)16-30(48)21-43-32/h6-7,9-10,12-13,15,17-21,23,30H,8,11,14,16,22,24H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t30-/m0/s1
InChIKeyRYLPPMGQTJAHLY-PMERELPUSA-N
MW825.05 g/mol
LogP8.10
Rot. Bonds14

About 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide

4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide (PubChem CID 155524068) has the molecular formula C42H44N6O6S3 and a molecular weight of 825.05 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide
PubChem CID155524068
Molecular FormulaC42H44N6O6S3
Molecular Weight825.05 g/mol
Exact Mass824.25
IUPAC Name4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
InChIInChI=1S/C42H44N6O6S3/c1-42(2,57-55-5)24-44-40(51)37-17-27-15-28(12-13-36(27)56-37)46-39(50)33-18-29(23-47(33)3)45-38(49)11-8-14-54-35-20-32-31(19-34(35)53-4)41(52)48-22-26-10-7-6-9-25(26)16-30(48)21-43-32/h6-7,9-10,12-13,15,17-21,23,30H,8,11,14,16,22,24H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t30-/m0/s1
InChIKeyRYLPPMGQTJAHLY-PMERELPUSA-N
XLogP8.10
TPSA143.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 58.10
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-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide (CID 155524068) is 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)NCC(C)(C)SSC)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.
What is the InChIKey of 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide?
The InChIKey is RYLPPMGQTJAHLY-PMERELPUSA-N. The full InChI is InChI=1S/C42H44N6O6S3/c1-42(2,57-55-5)24-44-40(51)37-17-27-15-28(12-13-36(27)56-37)46-39(50)33-18-29(23-47(33)3)45-38(49)11-8-14-54-35-20-32-31(19-34(35)53-4)41(52)48-22-26-10-7-6-9-25(26)16-30(48)21-43-32/h6-7,9-10,12-13,15,17-21,23,30H,8,11,14,16,22,24H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t30-/m0/s1.
What are the key properties of 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide?
4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide has a molecular weight of 825.05 g/mol, XLogP of 8.10, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 155524068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).