[(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

About [(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

[(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 (PubChem CID 68704385) has the molecular formula C29H35N5O7S and a molecular weight of 597.69 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-(2-cyanophenyl)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-(2-cyanophenyl)carbamate
PubChem CID	68704385
Molecular Formula	C29H35N5O7S
Molecular Weight	597.69 g/mol
Exact Mass	597.23
IUPAC Name	[(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
SMILES	CN1CCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)Nc3ccccc3C#N)CC2C1=O
InChI	InChI=1S/C29H35N5O7S/c1-34-13-7-3-2-4-9-19-16-29(19,27(37)33-42(39,40)21-11-12-21)32-25(35)22-14-20(15-23(22)26(34)36)41-28(38)31-24-10-6-5-8-18(24)17-30/h4-6,8-10,19-23H,2-3,7,11-16H2,1H3,(H,31,38)(H,32,35)(H,33,37)/b9-4+
InChIKey	OFKJWGCYFBOQQS-RUDMXATFSA-N
XLogP	2.18
TPSA	174.77 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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-(2-cyanophenyl)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-(2-cyanophenyl)carbamate (CID 68704385) is [(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.

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-(2-cyanophenyl)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-(2-cyanophenyl)carbamate is CN1CCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)Nc3ccccc3C#N)CC2C1=O.

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-(2-cyanophenyl)carbamate?

The InChIKey is OFKJWGCYFBOQQS-RUDMXATFSA-N. The full InChI is InChI=1S/C29H35N5O7S/c1-34-13-7-3-2-4-9-19-16-29(19,27(37)33-42(39,40)21-11-12-21)32-25(35)22-14-20(15-23(22)26(34)36)41-28(38)31-24-10-6-5-8-18(24)17-30/h4-6,8-10,19-23H,2-3,7,11-16H2,1H3,(H,31,38)(H,32,35)(H,33,37)/b9-4+.

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-(2-cyanophenyl)carbamate?

[(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 has a molecular weight of 597.69 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-cyanophenyl)carbamate is sourced from PubChem (CID 68704385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).