propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

About propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 147611507) has the molecular formula C29H39ClN4O7S and a molecular weight of 623.17 g/mol. Its IUPAC name is propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Name	propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID	147611507
Molecular Formula	C29H39ClN4O7S
Molecular Weight	623.17 g/mol
Exact Mass	622.22
IUPAC Name	propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILES	CC(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)CC(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C29H39ClN4O7S/c1-19(2)41-28(38)31-23-10-7-5-3-4-6-9-20-17-29(20,18-25(35)24-11-8-16-34(24)26(23)36)27(37)33-42(39,40)32-22-14-12-21(30)13-15-22/h6,9,12-15,19-20,23-24,32H,3-5,7-8,10-11,16-18H2,1-2H3,(H,31,38)(H,33,37)/b9-6-/t20-,23+,24+,29-/m1/s1
InChIKey	GCCCCYVYRDGBAR-WGMHHGITSA-N
XLogP	4.09
TPSA	150.98 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 147611507) is propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)CC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is GCCCCYVYRDGBAR-WGMHHGITSA-N. The full InChI is InChI=1S/C29H39ClN4O7S/c1-19(2)41-28(38)31-23-10-7-5-3-4-6-9-20-17-29(20,18-25(35)24-11-8-16-34(24)26(23)36)27(37)33-42(39,40)32-22-14-12-21(30)13-15-22/h6,9,12-15,19-20,23-24,32H,3-5,7-8,10-11,16-18H2,1-2H3,(H,31,38)(H,33,37)/b9-6-/t20-,23+,24+,29-/m1/s1.

What are the key properties of propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 623.17 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 147611507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).