[(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

C35H44N6O9S — CID 70860908

IUPAC[(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)c3ccc4nccnc4c3)CN2C1=O
InChIInChI=1S/C35H44N6O9S/c1-34(2,3)50-33(46)38-26-10-8-6-4-5-7-9-22-19-35(22,32(45)40-51(47,48)24-12-13-24)39-29(42)28-18-23(20-41(28)30(26)43)49-31(44)21-11-14-25-27(17-21)37-16-15-36-25/h7,9,11,14-17,22-24,26,28H,4-6,8,10,12-13,18-20H2,1-3H3,(H,38,46)(H,39,42)(H,40,45)/b9-7-/t22-,23-,26+,28+,35-/m1/s1
InChIKeyCUFNMIPTIIZDKH-DYLXDAOMSA-N
MW724.84 g/mol
LogP2.65
Rot. Bonds6

About [(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

[(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 (PubChem CID 70860908) has the molecular formula C35H44N6O9S and a molecular weight of 724.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70860908
Molecular FormulaC35H44N6O9S
Molecular Weight724.84 g/mol
Exact Mass724.29
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)c3ccc4nccnc4c3)CN2C1=O
InChIInChI=1S/C35H44N6O9S/c1-34(2,3)50-33(46)38-26-10-8-6-4-5-7-9-22-19-35(22,32(45)40-51(47,48)24-12-13-24)39-29(42)28-18-23(20-41(28)30(26)43)49-31(44)21-11-14-25-27(17-21)37-16-15-36-25/h7,9,11,14-17,22-24,26,28H,4-6,8,10,12-13,18-20H2,1-3H3,(H,38,46)(H,39,42)(H,40,45)/b9-7-/t22-,23-,26+,28+,35-/m1/s1
InChIKeyCUFNMIPTIIZDKH-DYLXDAOMSA-N
XLogP2.65
TPSA203.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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,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
[(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
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,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-[(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
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)c3ccc4nccnc4c3)CN2C1=O.
What is the InChIKey of [(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?
The InChIKey is CUFNMIPTIIZDKH-DYLXDAOMSA-N. The full InChI is InChI=1S/C35H44N6O9S/c1-34(2,3)50-33(46)38-26-10-8-6-4-5-7-9-22-19-35(22,32(45)40-51(47,48)24-12-13-24)39-29(42)28-18-23(20-41(28)30(26)43)49-31(44)21-11-14-25-27(17-21)37-16-15-36-25/h7,9,11,14-17,22-24,26,28H,4-6,8,10,12-13,18-20H2,1-3H3,(H,38,46)(H,39,42)(H,40,45)/b9-7-/t22-,23-,26+,28+,35-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 724.84 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70860908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).