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

C27H33BrClN5O7S — CID 89376320

IUPACprop-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
SMILESC=C(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cnc(Cl)c(Br)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C27H33BrClN5O7S/c1-16(2)41-26(38)31-20-10-7-5-3-4-6-9-17-14-27(17,32-23(35)21-11-8-12-34(21)24(20)36)25(37)33-42(39,40)18-13-19(28)22(29)30-15-18/h6,9,13,15,17,20-21H,1,3-5,7-8,10-12,14H2,2H3,(H,31,38)(H,32,35)(H,33,37)/b9-6-/t17-,20+,21+,27-/m1/s1
InChIKeySOJUHDZAOYKIKV-RHSSKYKHSA-N
MW687.01 g/mol
LogP3.32
Rot. Bonds5

About 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

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 (PubChem CID 89376320) has the molecular formula C27H33BrClN5O7S and a molecular weight of 687.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID89376320
Molecular FormulaC27H33BrClN5O7S
Molecular Weight687.01 g/mol
Exact Mass685.10
IUPAC Nameprop-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
SMILESC=C(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cnc(Cl)c(Br)c2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C27H33BrClN5O7S/c1-16(2)41-26(38)31-20-10-7-5-3-4-6-9-17-14-27(17,32-23(35)21-11-8-12-34(21)24(20)36)25(37)33-42(39,40)18-13-19(28)22(29)30-15-18/h6,9,13,15,17,20-21H,1,3-5,7-8,10-12,14H2,2H3,(H,31,38)(H,32,35)(H,33,37)/b9-6-/t17-,20+,21+,27-/m1/s1
InChIKeySOJUHDZAOYKIKV-RHSSKYKHSA-N
XLogP3.32
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.01
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
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
[(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
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-[(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,7Z,14S)-2,15-dioxo-4-(propylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70317794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cnc(Cl)c(Br)c2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is SOJUHDZAOYKIKV-RHSSKYKHSA-N. The full InChI is InChI=1S/C27H33BrClN5O7S/c1-16(2)41-26(38)31-20-10-7-5-3-4-6-9-17-14-27(17,32-23(35)21-11-8-12-34(21)24(20)36)25(37)33-42(39,40)18-13-19(28)22(29)30-15-18/h6,9,13,15,17,20-21H,1,3-5,7-8,10-12,14H2,2H3,(H,31,38)(H,32,35)(H,33,37)/b9-6-/t17-,20+,21+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 687.01 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89376320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).