[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate

C29H39ClN4O7S — CID 90847808

IUPAC[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccccc2Cl)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H39ClN4O7S/c1-28(2,3)32-27(38)41-22-15-8-6-4-5-7-12-19-18-29(19,31-24(35)21-14-11-17-34(21)25(22)36)26(37)33-42(39,40)23-16-10-9-13-20(23)30/h7,9-10,12-13,16,19,21-22H,4-6,8,11,14-15,17-18H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t19-,21+,22+,29-/m1/s1
InChIKeyFBXYKECYJGDNKG-LIWGRTDTSA-N
MW623.17 g/mol
LogP3.42
Rot. Bonds4

About [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate

[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (PubChem CID 90847808) has the molecular formula C29H39ClN4O7S and a molecular weight of 623.17 g/mol. Its IUPAC name is [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
PubChem CID90847808
Molecular FormulaC29H39ClN4O7S
Molecular Weight623.17 g/mol
Exact Mass622.22
IUPAC Name[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccccc2Cl)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H39ClN4O7S/c1-28(2,3)32-27(38)41-22-15-8-6-4-5-7-12-19-18-29(19,31-24(35)21-14-11-17-34(21)25(22)36)26(37)33-42(39,40)23-16-10-9-13-20(23)30/h7,9-10,12-13,16,19,21-22H,4-6,8,11,14-15,17-18H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t19-,21+,22+,29-/m1/s1
InChIKeyFBXYKECYJGDNKG-LIWGRTDTSA-N
XLogP3.42
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.17
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate with MolForge

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Related Compounds

[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90846493
[(1S,4R,6S,14S)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 91472448
[(1S,4R,6S,14S)-4-[(4-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 91336039
[(1S,4R,6S,14S)-4-[(4-methoxyphenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90689663
[4-[(2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120270
tert-butyl N-[(1S,4R,6S,14S)-4-[(5-chloronaphthalen-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91111527
[(1S,4R,6S,14S)-4-[(4-methylphenyl)carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90896832
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(3-chloro-2-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 59554484
[(1S,4R,6S,14S)-4-[(4-chlorophenyl)-methylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 90905892
[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120884
tert-butyl N-[(1S,4R,6S,14S)-4-[(2-methoxyphenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91409168
tert-butyl N-[(1S,4R,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?
The IUPAC name of [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate (CID 90847808) is [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?
The canonical SMILES for [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccccc2Cl)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?
The InChIKey is FBXYKECYJGDNKG-LIWGRTDTSA-N. The full InChI is InChI=1S/C29H39ClN4O7S/c1-28(2,3)32-27(38)41-22-15-8-6-4-5-7-12-19-18-29(19,31-24(35)21-14-11-17-34(21)25(22)36)26(37)33-42(39,40)23-16-10-9-13-20(23)30/h7,9-10,12-13,16,19,21-22H,4-6,8,11,14-15,17-18H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t19-,21+,22+,29-/m1/s1.
What are the key properties of [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate?
[(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate has a molecular weight of 623.17 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14S)-4-[(2-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90847808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).