(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C37H44N6O8S — CID 11331606

IUPAC(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1
InChIInChI=1S/C37H44N6O8S/c1-49-23-13-14-25-27(15-23)39-28(29-20-52-35(38)40-29)17-31(25)50-24-16-30-32(44)42-37(34(46)47)18-21(37)9-5-3-2-4-6-12-26(33(45)43(30)19-24)41-36(48)51-22-10-7-8-11-22/h5,9,13-15,17,20-22,24,26,30H,2-4,6-8,10-12,16,18-19H2,1H3,(H2,38,40)(H,41,48)(H,42,44)(H,46,47)/b9-5-/t21-,24-,26+,30+,37-/m1/s1
InChIKeyYHZLLSCHIWKQPF-WXZZEUSMSA-N
MW732.86 g/mol
LogP4.81
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11331606) has the molecular formula C37H44N6O8S and a molecular weight of 732.86 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID11331606
Molecular FormulaC37H44N6O8S
Molecular Weight732.86 g/mol
Exact Mass732.29
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1
InChIInChI=1S/C37H44N6O8S/c1-49-23-13-14-25-27(15-23)39-28(29-20-52-35(38)40-29)17-31(25)50-24-16-30-32(44)42-37(34(46)47)18-21(37)9-5-3-2-4-6-12-26(33(45)43(30)19-24)41-36(48)51-22-10-7-8-11-22/h5,9,13-15,17,20-22,24,26,30H,2-4,6-8,10-12,16,18-19H2,1H3,(H2,38,40)(H,41,48)(H,42,44)(H,46,47)/b9-5-/t21-,24-,26+,30+,37-/m1/s1
InChIKeyYHZLLSCHIWKQPF-WXZZEUSMSA-N
XLogP4.81
TPSA195.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-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 11331606) is (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is YHZLLSCHIWKQPF-WXZZEUSMSA-N. The full InChI is InChI=1S/C37H44N6O8S/c1-49-23-13-14-25-27(15-23)39-28(29-20-52-35(38)40-29)17-31(25)50-24-16-30-32(44)42-37(34(46)47)18-21(37)9-5-3-2-4-6-12-26(33(45)43(30)19-24)41-36(48)51-22-10-7-8-11-22/h5,9,13-15,17,20-22,24,26,30H,2-4,6-8,10-12,16,18-19H2,1H3,(H2,38,40)(H,41,48)(H,42,44)(H,46,47)/b9-5-/t21-,24-,26+,30+,37-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 732.86 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-[2-(2-amino-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11331606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).