[(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

C30H37N5O7S — CID 91442032

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-(2-cyano-5-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-(2-cyano-5-methylphenyl)carbamate (PubChem CID 91442032) has the molecular formula C30H37N5O7S and a molecular weight of 611.72 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-(2-cyano-5-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-(2-cyano-5-methylphenyl)carbamate
• PubChem CID: 91442032
• Molecular Formula: C30H37N5O7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.24
• 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-(2-cyano-5-methylphenyl)carbamate
• SMILES: Cc1ccc(C#N)c(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
• InChI: InChI=1S/C30H37N5O7S/c1-18-8-9-19(17-31)25(13-18)32-29(39)42-21-14-23-24(15-21)27(37)35(2)12-6-4-3-5-7-20-16-30(20,33-26(23)36)28(38)34-43(40,41)22-10-11-22/h5,7-9,13,20-24H,3-4,6,10-12,14-16H2,1-2H3,(H,32,39)(H,33,36)(H,34,38)/t20-,21-,23-,24-,30-/m1/s1
• InChIKey: PWBGCVABMJXOMJ-IAAIPLLMSA-N
• XLogP: 2.49
• TPSA: 174.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-(2-cyano-5-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-(2-cyano-5-methylphenyl)carbamate (CID 91442032) 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-(2-cyano-5-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-(2-cyano-5-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-(2-cyano-5-methylphenyl)carbamate is Cc1ccc(C#N)c(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-(2-cyano-5-methylphenyl)carbamate?

The InChIKey is PWBGCVABMJXOMJ-IAAIPLLMSA-N. The full InChI is InChI=1S/C30H37N5O7S/c1-18-8-9-19(17-31)25(13-18)32-29(39)42-21-14-23-24(15-21)27(37)35(2)12-6-4-3-5-7-20-16-30(20,33-26(23)36)28(38)34-43(40,41)22-10-11-22/h5,7-9,13,20-24H,3-4,6,10-12,14-16H2,1-2H3,(H,32,39)(H,33,36)(H,34,38)/t20-,21-,23-,24-,30-/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-(2-cyano-5-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-(2-cyano-5-methylphenyl)carbamate has a molecular weight of 611.72 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-cyano-5-methylphenyl)carbamate is sourced from PubChem (CID 91442032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).