[(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

C29H38N4O7S — CID 91239437

IUPAC[(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
SMILESCc1cccc(NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c1
InChIInChI=1S/C29H38N4O7S/c1-18-8-7-10-20(14-18)30-28(37)40-21-15-23-24(16-21)26(35)33(2)13-6-4-3-5-9-19-17-29(19,31-25(23)34)27(36)32-41(38,39)22-11-12-22/h5,7-10,14,19,21-24H,3-4,6,11-13,15-17H2,1-2H3,(H,30,37)(H,31,34)(H,32,36)/t19-,21-,23-,24-,29-/m1/s1
InChIKeyNRWODMXTOQEBQD-VQWPVNLMSA-N
MW586.71 g/mol
LogP2.62
Rot. Bonds5

About [(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

[(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 (PubChem CID 91239437) has the molecular formula C29H38N4O7S and a molecular weight of 586.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91239437
Molecular FormulaC29H38N4O7S
Molecular Weight586.71 g/mol
Exact Mass586.25
IUPAC Name[(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
SMILESCc1cccc(NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c1
InChIInChI=1S/C29H38N4O7S/c1-18-8-7-10-20(14-18)30-28(37)40-21-15-23-24(16-21)26(35)33(2)13-6-4-3-5-9-19-17-29(19,31-25(23)34)27(36)32-41(38,39)22-11-12-22/h5,7-10,14,19,21-24H,3-4,6,11-13,15-17H2,1-2H3,(H,30,37)(H,31,34)(H,32,36)/t19-,21-,23-,24-,29-/m1/s1
InChIKeyNRWODMXTOQEBQD-VQWPVNLMSA-N
XLogP2.62
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(NC(=O)O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=CCCCCN(C)C(=O)[C@@H]3C2)c1.
What is the InChIKey of [(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?
The InChIKey is NRWODMXTOQEBQD-VQWPVNLMSA-N. The full InChI is InChI=1S/C29H38N4O7S/c1-18-8-7-10-20(14-18)30-28(37)40-21-15-23-24(16-21)26(35)33(2)13-6-4-3-5-9-19-17-29(19,31-25(23)34)27(36)32-41(38,39)22-11-12-22/h5,7-10,14,19,21-24H,3-4,6,11-13,15-17H2,1-2H3,(H,30,37)(H,31,34)(H,32,36)/t19-,21-,23-,24-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 586.71 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91239437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).