methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate

C31H41N5O9S — CID 176938570

IUPACmethyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate
SMILESCOC(=O)c1cc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCNC(=O)OC(C)(C)C)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C31H41N5O9S/c1-31(2,3)45-30(40)33-13-12-32-27(37)24-15-20-22(17-36(4)28(38)26(20)34-24)19-14-23(35-46(6,41)42)21(29(39)43-5)16-25(19)44-18-10-8-7-9-11-18/h14-18,34-35H,7-13H2,1-6H3,(H,32,37)(H,33,40)
InChIKeyMEGUWGWGZNFSFT-UHFFFAOYSA-N
MW659.76 g/mol
LogP3.66
Rot. Bonds10

About methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate

methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate (PubChem CID 176938570) has the molecular formula C31H41N5O9S and a molecular weight of 659.76 g/mol. Its IUPAC name is methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate
PubChem CID176938570
Molecular FormulaC31H41N5O9S
Molecular Weight659.76 g/mol
Exact Mass659.26
IUPAC Namemethyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate
SMILESCOC(=O)c1cc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCNC(=O)OC(C)(C)C)cc23)cc1NS(C)(=O)=O
InChIInChI=1S/C31H41N5O9S/c1-31(2,3)45-30(40)33-13-12-32-27(37)24-15-20-22(17-36(4)28(38)26(20)34-24)19-14-23(35-46(6,41)42)21(29(39)43-5)16-25(19)44-18-10-8-7-9-11-18/h14-18,34-35H,7-13H2,1-6H3,(H,32,37)(H,33,40)
InChIKeyMEGUWGWGZNFSFT-UHFFFAOYSA-N
XLogP3.66
TPSA186.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.76
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate?
The IUPAC name of methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate (CID 176938570) is methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate?
The canonical SMILES for methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate is COC(=O)c1cc(OC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]c(C(=O)NCCNC(=O)OC(C)(C)C)cc23)cc1NS(C)(=O)=O.
What is the InChIKey of methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate?
The InChIKey is MEGUWGWGZNFSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O9S/c1-31(2,3)45-30(40)33-13-12-32-27(37)24-15-20-22(17-36(4)28(38)26(20)34-24)19-14-23(35-46(6,41)42)21(29(39)43-5)16-25(19)44-18-10-8-7-9-11-18/h14-18,34-35H,7-13H2,1-6H3,(H,32,37)(H,33,40).
What are the key properties of methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate?
methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate has a molecular weight of 659.76 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexyloxy-2-(methanesulfonamido)-4-[6-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]benzoate is sourced from PubChem (CID 176938570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).