(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide

C44H57N5O8S — CID 46841972

IUPAC(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H](C(=O)NS(=O)(=O)C5CC5)CCCCCCCCC[C@@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C44H57N5O8S/c1-56-32-19-22-35-38(26-32)45-37(30-15-10-7-11-16-30)28-40(35)57-33-27-39-43(52)46-36(42(51)47-58(54,55)34-20-21-34)18-12-6-4-2-3-5-9-17-31(44(53)49(39)29-33)25-41(50)48-23-13-8-14-24-48/h7,10-11,15-16,19,22,26,28,31,33-34,36,39H,2-6,8-9,12-14,17-18,20-21,23-25,27,29H2,1H3,(H,46,52)(H,47,51)/t31-,33+,36+,39-/m0/s1
InChIKeyGAUKWVZSUMFSGQ-YEEDLNHOSA-N
MW816.03 g/mol
LogP5.90
Rot. Bonds9

About (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide

(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide (PubChem CID 46841972) has the molecular formula C44H57N5O8S and a molecular weight of 816.03 g/mol. Its IUPAC name is (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide.

Molecular Properties

Compound Name(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide
PubChem CID46841972
Molecular FormulaC44H57N5O8S
Molecular Weight816.03 g/mol
Exact Mass815.39
IUPAC Name(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H](C(=O)NS(=O)(=O)C5CC5)CCCCCCCCC[C@@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C44H57N5O8S/c1-56-32-19-22-35-38(26-32)45-37(30-15-10-7-11-16-30)28-40(35)57-33-27-39-43(52)46-36(42(51)47-58(54,55)34-20-21-34)18-12-6-4-2-3-5-9-17-31(44(53)49(39)29-33)25-41(50)48-23-13-8-14-24-48/h7,10-11,15-16,19,22,26,28,31,33-34,36,39H,2-6,8-9,12-14,17-18,20-21,23-25,27,29H2,1H3,(H,46,52)(H,47,51)/t31-,33+,36+,39-/m0/s1
InChIKeyGAUKWVZSUMFSGQ-YEEDLNHOSA-N
XLogP5.90
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide with MolForge

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Related Compounds

(3R,9Z,12R,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
CID 59367395
(3R,12S,15S,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-12-methyl-2,14-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,13-diazabicyclo[13.3.0]octadec-9-ene-12-carboxamide
CID 90725071
(1S,4R,6S,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91118801
(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70877418
(1S,4R,6S,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 46240745
(1S,4R,6S,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123201513
(1S,4S,6R,7Z,14R,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90292815
tert-butyl N-[(3S,7R,9S)-12-(cyclopropylsulfonylcarbamoyl)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-4,10-dioxo-16-oxa-5,11-diazatricyclo[15.3.1.05,9]henicosa-1(21),17,19-trien-3-yl]carbamate
CID 16667595
tert-butyl N-[[(3S)-1-[2-[(1S,4S,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 46242002
(1S,4R,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367454
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
(1S,4R,6R,7Z,14R,18R)-14-benzyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58176650

Frequently Asked Questions

What is the IUPAC name of (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide?
The IUPAC name of (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide (CID 46841972) is (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide.
What is the SMILES notation for (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide?
The canonical SMILES for (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H](C(=O)NS(=O)(=O)C5CC5)CCCCCCCCC[C@@H](CC(=O)N5CCCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide?
The InChIKey is GAUKWVZSUMFSGQ-YEEDLNHOSA-N. The full InChI is InChI=1S/C44H57N5O8S/c1-56-32-19-22-35-38(26-32)45-37(30-15-10-7-11-16-30)28-40(35)57-33-27-39-43(52)46-36(42(51)47-58(54,55)34-20-21-34)18-12-6-4-2-3-5-9-17-31(44(53)49(39)29-33)25-41(50)48-23-13-8-14-24-48/h7,10-11,15-16,19,22,26,28,31,33-34,36,39H,2-6,8-9,12-14,17-18,20-21,23-25,27,29H2,1H3,(H,46,52)(H,47,51)/t31-,33+,36+,39-/m0/s1.
What are the key properties of (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide?
(3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide has a molecular weight of 816.03 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,13R,16S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,14-diazabicyclo[14.3.0]nonadecane-13-carboxamide is sourced from PubChem (CID 46841972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).