[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium

C37H44BrN4O10S+ — CID 59127002

IUPAC[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
SMILESC=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(S(C)(=O)=O)cccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C37H43BrN4O10S/c1-50-35(46)37-19-22(37)11-6-4-3-5-7-15-26(40-36(47)52-23-12-8-9-13-23)34(45)42-21-24(17-28(42)33(44)41-37)51-30-18-27(29(43)20-38)39-32-25(30)14-10-16-31(32)53(2,48)49/h6,10-11,14,16,18,22-24,26,28H,1,3-5,7-9,12-13,15,17,19-21H2,2H3,(H-,40,41,44,47)/p+1/b11-6-/t22?,24-,26+,28+,37-/m1/s1
InChIKeyRNURCPRZVRFIAW-LKEBDSJCSA-O
MW816.75 g/mol
LogP3.89
Rot. Bonds8

About [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium

[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium (PubChem CID 59127002) has the molecular formula C37H44BrN4O10S+ and a molecular weight of 816.75 g/mol. Its IUPAC name is [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium.

Molecular Properties

Compound Name[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
PubChem CID59127002
Molecular FormulaC37H44BrN4O10S+
Molecular Weight816.75 g/mol
Exact Mass815.20
IUPAC Name[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
SMILESC=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(S(C)(=O)=O)cccc34)C[C@H]1C(=O)N2
InChIInChI=1S/C37H43BrN4O10S/c1-50-35(46)37-19-22(37)11-6-4-3-5-7-15-26(40-36(47)52-23-12-8-9-13-23)34(45)42-21-24(17-28(42)33(44)41-37)51-30-18-27(29(43)20-38)39-32-25(30)14-10-16-31(32)53(2,48)49/h6,10-11,14,16,18,22-24,26,28H,1,3-5,7-9,12-13,15,17,19-21H2,2H3,(H-,40,41,44,47)/p+1/b11-6-/t22?,24-,26+,28+,37-/m1/s1
InChIKeyRNURCPRZVRFIAW-LKEBDSJCSA-O
XLogP3.89
TPSA189.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.75
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium with MolForge

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Related Compounds

[(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
CID 59127021
[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-chloro-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
CID 59126968
methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59126970
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11343423
4-[[(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-methoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-8-methylquinoline-2-carboxylic acid
CID 70336885
ethyl (1S,4R,6S,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 131737632
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59379063
methyl (1S,4R,6S,7Z,14S,18R)-18-(8-bromo-2,7-dimethoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70863895
(6S,7Z,14S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70332280
methyl (3S,9Z,12R,15S,17R)-17-[2-(2-bromoacetyl)-8-methylsulfanylquinolin-4-yl]oxy-3-(cyclopentyloxycarbonylamino)-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-11,1'-cyclopropane]-12-carboxylate
CID 143018644
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-ethylsulfonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11308662
(1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388600

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?
The IUPAC name of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium (CID 59127002) is [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium.
What is the SMILES notation for [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?
The canonical SMILES for [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium is C=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)CBr)nc4c(S(C)(=O)=O)cccc34)C[C@H]1C(=O)N2.
What is the InChIKey of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?
The InChIKey is RNURCPRZVRFIAW-LKEBDSJCSA-O. The full InChI is InChI=1S/C37H43BrN4O10S/c1-50-35(46)37-19-22(37)11-6-4-3-5-7-15-26(40-36(47)52-23-12-8-9-13-23)34(45)42-21-24(17-28(42)33(44)41-37)51-30-18-27(29(43)20-38)39-32-25(30)14-10-16-31(32)53(2,48)49/h6,10-11,14,16,18,22-24,26,28H,1,3-5,7-9,12-13,15,17,19-21H2,2H3,(H-,40,41,44,47)/p+1/b11-6-/t22?,24-,26+,28+,37-/m1/s1.
What are the key properties of [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?
[(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium has a molecular weight of 816.75 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-8-methylsulfonylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium is sourced from PubChem (CID 59127002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).