tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C28H37BrClN5O7S — CID 142694442

IUPACtert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)c2cnc(Cl)c(Br)c2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C28H37BrClN5O7S/c1-27(2,3)42-26(39)32-20-11-8-6-4-5-7-10-17-15-28(17,33-23(36)21-12-9-13-35(21)24(20)37)25(38)34-43(40,41)18-14-19(29)22(30)31-16-18/h7,10,14,16-17,20-21H,4-6,8-9,11-13,15H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/b10-7-
InChIKeyHDNZBHBOFMCYKL-YFHOEESVSA-N
MW703.06 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 142694442) has the molecular formula C28H37BrClN5O7S and a molecular weight of 703.06 g/mol. Its IUPAC name is tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID142694442
Molecular FormulaC28H37BrClN5O7S
Molecular Weight703.06 g/mol
Exact Mass701.13
IUPAC Nametert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)c2cnc(Cl)c(Br)c2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C28H37BrClN5O7S/c1-27(2,3)42-26(39)32-20-11-8-6-4-5-7-10-17-15-28(17,33-23(36)21-12-9-13-35(21)24(20)37)25(38)34-43(40,41)18-14-19(29)22(30)31-16-18/h7,10,14,16-17,20-21H,4-6,8-9,11-13,15H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/b10-7-
InChIKeyHDNZBHBOFMCYKL-YFHOEESVSA-N
XLogP3.58
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.06
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

prop-1-en-2-yl N-[(1S,4R,6S,7Z,14S)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89376320
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,6R,7Z)-4-(benzenesulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828299
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
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,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-(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,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
tert-butyl N-[(1S,4R,6S,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794
tert-butyl N-[(7Z)-4-[(2-ethylpiperidin-1-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 142787374
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-[4-[(2-methylpropan-2-yl)oxycarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91536331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 142694442) is tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)NC1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)c2cnc(Cl)c(Br)c2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is HDNZBHBOFMCYKL-YFHOEESVSA-N. The full InChI is InChI=1S/C28H37BrClN5O7S/c1-27(2,3)42-26(39)32-20-11-8-6-4-5-7-10-17-15-28(17,33-23(36)21-12-9-13-35(21)24(20)37)25(38)34-43(40,41)18-14-19(29)22(30)31-16-18/h7,10,14,16-17,20-21H,4-6,8-9,11-13,15H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/b10-7-.
What are the key properties of tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 703.06 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7Z)-4-[(5-bromo-6-chloro-3-pyridinyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 142694442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).