[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate

C31H38N4O8S — CID 160577781

IUPAC[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate
SMILESCOc1cc(C#N)cc(NC(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c1
InChIInChI=1S/C31H38N4O8S/c1-35-10-6-4-3-5-7-20-16-31(20,29(38)34-44(40,41)24-8-9-24)17-27(36)25-14-23(15-26(25)28(35)37)43-30(39)33-21-11-19(18-32)12-22(13-21)42-2/h5,7,11-13,20,23-26H,3-4,6,8-10,14-17H2,1-2H3,(H,33,39)(H,34,38)/b7-5-/t20-,23-,25-,26-,31-/m1/s1
InChIKeySKYFMAXQMRIJET-VCRCKVQZSA-N
MW626.73 g/mol
LogP3.28
Rot. Bonds6

About [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate (PubChem CID 160577781) has the molecular formula C31H38N4O8S and a molecular weight of 626.73 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate
PubChem CID160577781
Molecular FormulaC31H38N4O8S
Molecular Weight626.73 g/mol
Exact Mass626.24
IUPAC Name[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate
SMILESCOc1cc(C#N)cc(NC(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c1
InChIInChI=1S/C31H38N4O8S/c1-35-10-6-4-3-5-7-20-16-31(20,29(38)34-44(40,41)24-8-9-24)17-27(36)25-14-23(15-26(25)28(35)37)43-30(39)33-21-11-19(18-32)12-22(13-21)42-2/h5,7,11-13,20,23-26H,3-4,6,8-10,14-17H2,1-2H3,(H,33,39)(H,34,38)/b7-5-/t20-,23-,25-,26-,31-/m1/s1
InChIKeySKYFMAXQMRIJET-VCRCKVQZSA-N
XLogP3.28
TPSA171.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate with MolForge

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Related Compounds

[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate
CID 68707548
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-cyano-5-methylphenyl)carbamate
CID 91442032
[(7E)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-cyanophenyl)carbamate
CID 68704385
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 91239437
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-methylphenyl)carbamate
CID 70921483
[(1S,4R,6R,7Z,15S,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-fluoro-5-methylphenyl)carbamate
CID 24997168
(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 58535041
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-17-(5-phenyltetrazol-2-yl)-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 160554464
(1R,4R,6S,7Z,17R)-17-[2-(2-cyclohexyl-1,3-thiazol-4-yl)-7-methoxy-8-methylquinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 58535009
ethyl 3-[[(1R,4R,6S,7E,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl]oxycarbonylamino]benzoate
CID 15986128
[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
CID 73215436
[(1R,4R,6S,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate
CID 90854118

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate?
The IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate (CID 160577781) is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate.
What is the SMILES notation for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate?
The canonical SMILES for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate is COc1cc(C#N)cc(NC(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)c1.
What is the InChIKey of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate?
The InChIKey is SKYFMAXQMRIJET-VCRCKVQZSA-N. The full InChI is InChI=1S/C31H38N4O8S/c1-35-10-6-4-3-5-7-20-16-31(20,29(38)34-44(40,41)24-8-9-24)17-27(36)25-14-23(15-26(25)28(35)37)43-30(39)33-21-11-19(18-32)12-22(13-21)42-2/h5,7,11-13,20,23-26H,3-4,6,8-10,14-17H2,1-2H3,(H,33,39)(H,34,38)/b7-5-/t20-,23-,25-,26-,31-/m1/s1.
What are the key properties of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate?
[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate has a molecular weight of 626.73 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-13-azatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(3-cyano-5-methoxyphenyl)carbamate is sourced from PubChem (CID 160577781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).