(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

C36H46N4O8S — CID 59379063

IUPAC(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
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1
InChIInChI=1S/C36H46N4O8S/c1-3-46-30-19-28(25-15-11-17-29(49-2)31(25)38-30)47-24-18-27-32(41)39-36(34(43)44)20-22(36)12-7-5-4-6-8-16-26(33(42)40(27)21-24)37-35(45)48-23-13-9-10-14-23/h7,11-12,15,17,19,22-24,26-27H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,37,45)(H,39,41)(H,43,44)/b12-7-/t22-,24+,26-,27-,36+/m0/s1
InChIKeyMHHBEVOZZAZCHY-GRWPRCJPSA-N
MW694.85 g/mol
LogP5.22
Rot. Bonds8

About (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

(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 (PubChem CID 59379063) has the molecular formula C36H46N4O8S and a molecular weight of 694.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59379063
Molecular FormulaC36H46N4O8S
Molecular Weight694.85 g/mol
Exact Mass694.30
IUPAC Name(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
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1
InChIInChI=1S/C36H46N4O8S/c1-3-46-30-19-28(25-15-11-17-29(49-2)31(25)38-30)47-24-18-27-32(41)39-36(34(43)44)20-22(36)12-7-5-4-6-8-16-26(33(42)40(27)21-24)37-35(45)48-23-13-9-10-14-23/h7,11-12,15,17,19,22-24,26-27H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,37,45)(H,39,41)(H,43,44)/b12-7-/t22-,24+,26-,27-,36+/m0/s1
InChIKeyMHHBEVOZZAZCHY-GRWPRCJPSA-N
XLogP5.22
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.85
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
CID 160658199
CID 160658199
(1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15975962
(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
(4R,6R,7Z,11R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-7-methoxyquinolin-4-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11193299
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
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973417
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
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11342923
(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
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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 11331815
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973655

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.
What is the InChIKey of (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?
The InChIKey is MHHBEVOZZAZCHY-GRWPRCJPSA-N. The full InChI is InChI=1S/C36H46N4O8S/c1-3-46-30-19-28(25-15-11-17-29(49-2)31(25)38-30)47-24-18-27-32(41)39-36(34(43)44)20-22(36)12-7-5-4-6-8-16-26(33(42)40(27)21-24)37-35(45)48-23-13-9-10-14-23/h7,11-12,15,17,19,22-24,26-27H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,37,45)(H,39,41)(H,43,44)/b12-7-/t22-,24+,26-,27-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.85 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59379063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).