(7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H39N5O8S — CID 11787297

IUPAC(7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)O[C@H]1CCOC1
InChIInChI=1S/C35H39N5O8S/c41-30-27-17-23(47-31-29(28-13-8-16-49-28)36-24-10-6-7-11-25(24)37-31)19-40(27)32(42)26(38-34(45)48-22-14-15-46-20-22)12-5-3-1-2-4-9-21-18-35(21,39-30)33(43)44/h4,6-11,13,16,21-23,26-27H,1-3,5,12,14-15,17-20H2,(H,38,45)(H,39,41)(H,43,44)/b9-4-/t21?,22-,23+,26+,27?,35?/m0/s1
InChIKeyMOPWJHILXMLFFX-PRFIPISPSA-N
MW689.79 g/mol
LogP4.07
Rot. Bonds6

About (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11787297) has the molecular formula C35H39N5O8S and a molecular weight of 689.79 g/mol. Its IUPAC name is (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11787297
Molecular FormulaC35H39N5O8S
Molecular Weight689.79 g/mol
Exact Mass689.25
IUPAC Name(7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)O[C@H]1CCOC1
InChIInChI=1S/C35H39N5O8S/c41-30-27-17-23(47-31-29(28-13-8-16-49-28)36-24-10-6-7-11-25(24)37-31)19-40(27)32(42)26(38-34(45)48-22-14-15-46-20-22)12-5-3-1-2-4-9-21-18-35(21,39-30)33(43)44/h4,6-11,13,16,21-23,26-27H,1-3,5,12,14-15,17-20H2,(H,38,45)(H,39,41)(H,43,44)/b9-4-/t21?,22-,23+,26+,27?,35?/m0/s1
InChIKeyMOPWJHILXMLFFX-PRFIPISPSA-N
XLogP4.07
TPSA169.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.79
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(7Z,14S,18R)-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15974921
cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58831524
cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25159628
(7Z,14R,18R)-18-[6-(dimethylamino)-3-thiophen-2-ylquinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11399887
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70331281
(7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-sulfo-3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11354687
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 23634438
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylpyrido[2,3-b]pyrazin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24810945
cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylpyrido[2,3-b]pyrazin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24800736
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24811156
2-[(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-2-hydroxyacetic acid
CID 59148035
(1S,4R,6R,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68501156

Frequently Asked Questions

What is the IUPAC name of (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11787297) is (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(N[C@@H]1CCCCC/C=C\C2CC2(C(=O)O)NC(=O)C2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)O[C@H]1CCOC1.
What is the InChIKey of (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is MOPWJHILXMLFFX-PRFIPISPSA-N. The full InChI is InChI=1S/C35H39N5O8S/c41-30-27-17-23(47-31-29(28-13-8-16-49-28)36-24-10-6-7-11-25(24)37-31)19-40(27)32(42)26(38-34(45)48-22-14-15-46-20-22)12-5-3-1-2-4-9-21-18-35(21,39-30)33(43)44/h4,6-11,13,16,21-23,26-27H,1-3,5,12,14-15,17-20H2,(H,38,45)(H,39,41)(H,43,44)/b9-4-/t21?,22-,23+,26+,27?,35?/m0/s1.
What are the key properties of (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 689.79 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,14R,18R)-2,15-dioxo-14-[[(3S)-oxolan-3-yl]oxycarbonylamino]-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11787297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).