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

C30H40Cl2N4O7S — CID 153194436

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2Cl)CC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H40Cl2N4O7S/c1-29(2,3)43-28(40)33-23-11-8-6-4-5-7-10-19-17-30(19,18-25(37)24-12-9-15-36(24)26(23)38)27(39)35-44(41,42)34-22-14-13-20(31)16-21(22)32/h7,10,13-14,16,19,23-24,34H,4-6,8-9,11-12,15,17-18H2,1-3H3,(H,33,40)(H,35,39)/b10-7-/t19-,23+,24+,30-/m1/s1
InChIKeyWIRRSFDXPMCVQZ-RZJLPBORSA-N
MW671.64 g/mol
LogP5.14
Rot. Bonds5

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

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 153194436) has the molecular formula C30H40Cl2N4O7S and a molecular weight of 671.64 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID153194436
Molecular FormulaC30H40Cl2N4O7S
Molecular Weight671.64 g/mol
Exact Mass670.20
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2Cl)CC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H40Cl2N4O7S/c1-29(2,3)43-28(40)33-23-11-8-6-4-5-7-10-19-17-30(19,18-25(37)24-12-9-15-36(24)26(23)38)27(39)35-44(41,42)34-22-14-13-20(31)16-21(22)32/h7,10,13-14,16,19,23-24,34H,4-6,8-9,11-12,15,17-18H2,1-3H3,(H,33,40)(H,35,39)/b10-7-/t19-,23+,24+,30-/m1/s1
InChIKeyWIRRSFDXPMCVQZ-RZJLPBORSA-N
XLogP5.14
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.64
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(benzylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 153040454
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylmethylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 158766468
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 157354644
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(thiophen-2-ylmethylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 161448560
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
tert-butyl N-[(1S,4R,6S,7Z)-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70826806
(1S,4R,6S,7Z,14S,18R)-N-[(4-chlorophenyl)sulfamoyl]-14-(cyclopropanecarbonylamino)-18-ethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158869216
tert-butyl N-[(1S,4R,6S,14S)-4-(tert-butylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91256053
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 153194436) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2Cl)CC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is WIRRSFDXPMCVQZ-RZJLPBORSA-N. The full InChI is InChI=1S/C30H40Cl2N4O7S/c1-29(2,3)43-28(40)33-23-11-8-6-4-5-7-10-19-17-30(19,18-25(37)24-12-9-15-36(24)26(23)38)27(39)35-44(41,42)34-22-14-13-20(31)16-21(22)32/h7,10,13-14,16,19,23-24,34H,4-6,8-9,11-12,15,17-18H2,1-3H3,(H,33,40)(H,35,39)/b10-7-/t19-,23+,24+,30-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 671.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-[(2,4-dichlorophenyl)sulfamoylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 153194436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).