[(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

C29H37FN4O7S — CID 24997168

IUPAC[(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
SMILESCc1ccc(F)c(NC(=O)O[C@@H]2C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCN(C)C(=O)[C@H]3C2)c1
InChIInChI=1S/C29H37FN4O7S/c1-17-8-11-23(30)24(13-17)31-28(38)41-19-14-21-22(15-19)26(36)34(2)12-6-4-3-5-7-18-16-29(18,32-25(21)35)27(37)33-42(39,40)20-9-10-20/h5,7-8,11,13,18-22H,3-4,6,9-10,12,14-16H2,1-2H3,(H,31,38)(H,32,35)(H,33,37)/b7-5-/t18-,19+,21-,22-,29+/m0/s1
InChIKeyOBAHSSLZPVKQFN-MLTIKNFDSA-N
MW604.70 g/mol
LogP2.76
Rot. Bonds5

About [(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

[(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 (PubChem CID 24997168) has the molecular formula C29H37FN4O7S and a molecular weight of 604.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24997168
Molecular FormulaC29H37FN4O7S
Molecular Weight604.70 g/mol
Exact Mass604.24
IUPAC Name[(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
SMILESCc1ccc(F)c(NC(=O)O[C@@H]2C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCN(C)C(=O)[C@H]3C2)c1
InChIInChI=1S/C29H37FN4O7S/c1-17-8-11-23(30)24(13-17)31-28(38)41-19-14-21-22(15-19)26(36)34(2)12-6-4-3-5-7-18-16-29(18,32-25(21)35)27(37)33-42(39,40)20-9-10-20/h5,7-8,11,13,18-22H,3-4,6,9-10,12,14-16H2,1-2H3,(H,31,38)(H,32,35)(H,33,37)/b7-5-/t18-,19+,21-,22-,29+/m0/s1
InChIKeyOBAHSSLZPVKQFN-MLTIKNFDSA-N
XLogP2.76
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[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
[(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-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate
CID 90854118
[(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] N-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]carbamate
CID 15987097
[(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-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate
CID 70921464
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-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 73215471
[(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-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 70921448
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(F)c(NC(=O)O[C@@H]2C[C@@H]3C(=O)N[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 [(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?
The InChIKey is OBAHSSLZPVKQFN-MLTIKNFDSA-N. The full InChI is InChI=1S/C29H37FN4O7S/c1-17-8-11-23(30)24(13-17)31-28(38)41-19-14-21-22(15-19)26(36)34(2)12-6-4-3-5-7-18-16-29(18,32-25(21)35)27(37)33-42(39,40)20-9-10-20/h5,7-8,11,13,18-22H,3-4,6,9-10,12,14-16H2,1-2H3,(H,31,38)(H,32,35)(H,33,37)/b7-5-/t18-,19+,21-,22-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 604.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24997168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).