[(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

C29H38Cl2N4O7S — CID 91472448

IUPAC[(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
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H38Cl2N4O7S/c1-28(2,3)33-27(39)42-23-12-8-6-4-5-7-10-18-17-29(18,32-24(36)22-11-9-13-35(22)25(23)37)26(38)34-43(40,41)21-15-19(30)14-20(31)16-21/h7,10,14-16,18,22-23H,4-6,8-9,11-13,17H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t18-,22+,23+,29-/m1/s1
InChIKeyDVPSKXKFMVRQHJ-KBSQQMHRSA-N
MW657.62 g/mol
LogP4.08
Rot. Bonds4

About [(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

[(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 (PubChem CID 91472448) has the molecular formula C29H38Cl2N4O7S and a molecular weight of 657.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91472448
Molecular FormulaC29H38Cl2N4O7S
Molecular Weight657.62 g/mol
Exact Mass656.18
IUPAC Name[(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
SMILESCC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C29H38Cl2N4O7S/c1-28(2,3)33-27(39)42-23-12-8-6-4-5-7-10-18-17-29(18,32-24(36)22-11-9-13-35(22)25(23)37)26(38)34-43(40,41)21-15-19(30)14-20(31)16-21/h7,10,14-16,18,22-23H,4-6,8-9,11-13,17H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t18-,22+,23+,29-/m1/s1
InChIKeyDVPSKXKFMVRQHJ-KBSQQMHRSA-N
XLogP4.08
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.62
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(7E)-4-[(3,5-dichlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120907
[(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
[(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-[(4-fluorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] N-tert-butylcarbamate
CID 91336039
[(7E)-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120884
[(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
tert-butyl N-[(1S,4R,6S,14S)-4-[(3-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90975849
[(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
[(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-fluorophenyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120264
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
[4-(naphthalen-2-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl] carbamate
CID 67120261

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)NC(=O)O[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(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?
The InChIKey is DVPSKXKFMVRQHJ-KBSQQMHRSA-N. The full InChI is InChI=1S/C29H38Cl2N4O7S/c1-28(2,3)33-27(39)42-23-12-8-6-4-5-7-10-18-17-29(18,32-24(36)22-11-9-13-35(22)25(23)37)26(38)34-43(40,41)21-15-19(30)14-20(31)16-21/h7,10,14-16,18,22-23H,4-6,8-9,11-13,17H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t18-,22+,23+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 657.62 g/mol, XLogP of 4.08, 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-[(3,5-dichlorophenyl)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 91472448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).