(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C38H44N4O8 — CID 59990399

IUPAC(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C38H44N4O8/c1-37(2,3)50-36(47)40-28-15-11-6-5-10-14-24-21-38(24,35(45)46)41-33(43)31-19-26(22-42(31)34(28)44)49-32-20-29(23-12-8-7-9-13-23)39-30-18-25(48-4)16-17-27(30)32/h7-10,12-14,16-18,20,24,26,28,31H,5-6,11,15,19,21-22H2,1-4H3,(H,40,47)(H,41,43)(H,45,46)/b14-10-/t24?,26-,28+,31+,38-/m1/s1
InChIKeyMFESWOGPAQIIMU-CUXXAZAKSA-N
MW684.79 g/mol
LogP5.24
Rot. Bonds6

About (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 59990399) has the molecular formula C38H44N4O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
PubChem CID59990399
Molecular FormulaC38H44N4O8
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Name(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C38H44N4O8/c1-37(2,3)50-36(47)40-28-15-11-6-5-10-14-24-21-38(24,35(45)46)41-33(43)31-19-26(22-42(31)34(28)44)49-32-20-29(23-12-8-7-9-13-23)39-30-18-25(48-4)16-17-27(30)32/h7-10,12-14,16-18,20,24,26,28,31H,5-6,11,15,19,21-22H2,1-4H3,(H,40,47)(H,41,43)(H,45,46)/b14-10-/t24?,26-,28+,31+,38-/m1/s1
InChIKeyMFESWOGPAQIIMU-CUXXAZAKSA-N
XLogP5.24
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-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 11388409
CID 90983056
CID 90983056
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
(1S,4R,6S,9Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-9-ene-4-carboxylic acid
CID 101351269
methyl (1S,4R,6S,14S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,11,15-trioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91149343
CID 158841860
CID 158841860
ethyl (1S,4R,6S,11S)-15-(7-methoxy-2-phenylquinolin-4-yl)oxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-2,12-dioxo-3,13-diazatricyclo[11.3.0.04,6]hexadec-7-ene-4-carboxylate
CID 67221114
(1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-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 20842580
(1S,4R,7Z,14S,18R)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-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 59084515
(1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-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 11973535
(1S,4R,6S,7Z,14S)-18-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-7-methoxyquinolin-4-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 70949426
(1S,4R,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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 23376937

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 59990399) is (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The InChIKey is MFESWOGPAQIIMU-CUXXAZAKSA-N. The full InChI is InChI=1S/C38H44N4O8/c1-37(2,3)50-36(47)40-28-15-11-6-5-10-14-24-21-38(24,35(45)46)41-33(43)31-19-26(22-42(31)34(28)44)49-32-20-29(23-12-8-7-9-13-23)39-30-18-25(48-4)16-17-27(30)32/h7-10,12-14,16-18,20,24,26,28,31H,5-6,11,15,19,21-22H2,1-4H3,(H,40,47)(H,41,43)(H,45,46)/b14-10-/t24?,26-,28+,31+,38-/m1/s1.
What are the key properties of (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 684.79 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 59990399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).