(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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

C42H52N6O9S — CID 59126962

IUPAC(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1C
InChIInChI=1S/C42H52N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,22-23,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b12-8-/t25?,27-,29+,32+,42-/m1/s1
InChIKeyYQCVJBZPFAJZFJ-DVUQJCTJSA-N
MW816.98 g/mol
LogP6.14
Rot. Bonds9

About (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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

(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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 (PubChem CID 59126962) has the molecular formula C42H52N6O9S and a molecular weight of 816.98 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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.

Molecular Properties

Compound Name(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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
PubChem CID59126962
Molecular FormulaC42H52N6O9S
Molecular Weight816.98 g/mol
Exact Mass816.35
IUPAC Name(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1C
InChIInChI=1S/C42H52N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,22-23,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b12-8-/t25?,27-,29+,32+,42-/m1/s1
InChIKeyYQCVJBZPFAJZFJ-DVUQJCTJSA-N
XLogP6.14
TPSA198.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.98
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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?
The IUPAC name of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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 59126962) is (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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.
What is the SMILES notation for (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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?
The canonical SMILES for (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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 is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(=O)C(C)C)n3)nc2c1C.
What is the InChIKey of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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?
The InChIKey is YQCVJBZPFAJZFJ-DVUQJCTJSA-N. The full InChI is InChI=1S/C42H52N6O9S/c1-23(2)36(49)46-40-44-31(22-58-40)30-19-34(28-16-17-33(55-4)24(3)35(28)43-30)56-27-18-32-37(50)47-42(39(52)53)20-25(42)12-8-6-5-7-9-15-29(38(51)48(32)21-27)45-41(54)57-26-13-10-11-14-26/h8,12,16-17,19,22-23,25-27,29,32H,5-7,9-11,13-15,18,20-21H2,1-4H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b12-8-/t25?,27-,29+,32+,42-/m1/s1.
What are the key properties of (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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?
(1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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 has a molecular weight of 816.98 g/mol, XLogP of 6.14, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-2-[2-(2-methylpropanoylamino)-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 is sourced from PubChem (CID 59126962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).