[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate

C32H46N6O11S — CID 140513040

IUPAC[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate
SMILESCOc1cc(C(=O)OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)n(OC)n1
InChIInChI=1S/C32H46N6O11S/c1-31(2,3)49-30(43)33-22-12-10-8-6-7-9-11-19-17-32(19,29(42)36-50(44,45)21-13-14-21)34-26(39)23-15-20(18-37(23)27(22)40)48-28(41)24-16-25(46-4)35-38(24)47-5/h9,11,16,19-23H,6-8,10,12-15,17-18H2,1-5H3,(H,33,43)(H,34,39)(H,36,42)/b11-9-
InChIKeyBDOIHIUQRNWHOV-LUAWRHEFSA-N
MW722.82 g/mol
LogP0.97
Rot. Bonds8

About [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate

[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate (PubChem CID 140513040) has the molecular formula C32H46N6O11S and a molecular weight of 722.82 g/mol. Its IUPAC name is [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate.

Molecular Properties

Compound Name[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate
PubChem CID140513040
Molecular FormulaC32H46N6O11S
Molecular Weight722.82 g/mol
Exact Mass722.29
IUPAC Name[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate
SMILESCOc1cc(C(=O)OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)n(OC)n1
InChIInChI=1S/C32H46N6O11S/c1-31(2,3)49-30(43)33-22-12-10-8-6-7-9-11-19-17-32(19,29(42)36-50(44,45)21-13-14-21)34-26(39)23-15-20(18-37(23)27(22)40)48-28(41)24-16-25(46-4)35-38(24)47-5/h9,11,16,19-23H,6-8,10,12-15,17-18H2,1-5H3,(H,33,43)(H,34,39)(H,36,42)/b11-9-
InChIKeyBDOIHIUQRNWHOV-LUAWRHEFSA-N
XLogP0.97
TPSA213.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate with MolForge

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Related Compounds

4-O-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 91601009
tert-butyl N-[(1S,4R,6S,14S,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91461500
tert-butyl N-[(7Z)-18-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 67329646
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] quinoxaline-6-carboxylate
CID 70860908
tert-butyl N-[(1S,4R,6S,13S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 90915030
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-chlorobenzoate
CID 70860906
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-2-fluorobenzoate
CID 91136015
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3-cyanobenzoate
CID 68500146
[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 140513042
[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4,7-dichloro-1,3-dihydroisoindole-2-carboxylate
CID 86574235
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375

Frequently Asked Questions

What is the IUPAC name of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate?
The IUPAC name of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate (CID 140513040) is [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate.
What is the SMILES notation for [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate?
The canonical SMILES for [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate is COc1cc(C(=O)OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N3C2)n(OC)n1.
What is the InChIKey of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate?
The InChIKey is BDOIHIUQRNWHOV-LUAWRHEFSA-N. The full InChI is InChI=1S/C32H46N6O11S/c1-31(2,3)49-30(43)33-22-12-10-8-6-7-9-11-19-17-32(19,29(42)36-50(44,45)21-13-14-21)34-26(39)23-15-20(18-37(23)27(22)40)48-28(41)24-16-25(46-4)35-38(24)47-5/h9,11,16,19-23H,6-8,10,12-15,17-18H2,1-5H3,(H,33,43)(H,34,39)(H,36,42)/b11-9-.
What are the key properties of [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate?
[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate has a molecular weight of 722.82 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(7Z)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dimethoxypyrazole-5-carboxylate is sourced from PubChem (CID 140513040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).