[(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

C30H37N5O8S — CID 68707548

About [(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

[(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 (PubChem CID 68707548) has the molecular formula C30H37N5O8S and a molecular weight of 627.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 68707548
• Molecular Formula: C30H37N5O8S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.24
• IUPAC Name: [(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
• SMILES: COc1cc(C#N)cc(NC(=O)OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C/CCCCN(C)C(=O)C3C2)c1
• InChI: InChI=1S/C30H37N5O8S/c1-35-10-6-4-3-5-7-19-16-30(19,28(38)34-44(40,41)23-8-9-23)33-26(36)24-14-22(15-25(24)27(35)37)43-29(39)32-20-11-18(17-31)12-21(13-20)42-2/h5,7,11-13,19,22-25H,3-4,6,8-10,14-16H2,1-2H3,(H,32,39)(H,33,36)(H,34,38)/b7-5+
• InChIKey: XCHOOQPARZPUMU-FNORWQNLSA-N
• XLogP: 2.19
• TPSA: 184.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is COc1cc(C#N)cc(NC(=O)OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4/C=C/CCCCN(C)C(=O)C3C2)c1.

What is the InChIKey of [(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?

The InChIKey is XCHOOQPARZPUMU-FNORWQNLSA-N. The full InChI is InChI=1S/C30H37N5O8S/c1-35-10-6-4-3-5-7-19-16-30(19,28(38)34-44(40,41)23-8-9-23)33-26(36)24-14-22(15-25(24)27(35)37)43-29(39)32-20-11-18(17-31)12-21(13-20)42-2/h5,7,11-13,19,22-25H,3-4,6,8-10,14-16H2,1-2H3,(H,32,39)(H,33,36)(H,34,38)/b7-5+.

What are the key properties of [(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?

[(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 has a molecular weight of 627.72 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 68707548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).