(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C45H51N5O7S — CID 91585685

IUPAC(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NCc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C45H51N5O7S/c1-44(22-23-44)58(54,55)49-43(53)45-27-32(45)18-12-4-3-5-13-19-36(46-28-30-14-8-6-9-15-30)42(52)50-29-34(25-39(50)41(51)48-45)57-40-26-37(31-16-10-7-11-17-31)47-38-24-33(56-2)20-21-35(38)40/h6-12,14-18,20-21,24,26,32,34,36,39,46H,3-5,13,19,22-23,25,27-29H2,1-2H3,(H,48,51)(H,49,53)/t32-,34-,36+,39+,45-/m1/s1
InChIKeyWMZSZKGNHOCBBM-PGAOUFDRSA-N
MW806.00 g/mol
LogP5.81
Rot. Bonds10

About (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91585685) has the molecular formula C45H51N5O7S and a molecular weight of 806.00 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID91585685
Molecular FormulaC45H51N5O7S
Molecular Weight806.00 g/mol
Exact Mass805.35
IUPAC Name(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NCc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C45H51N5O7S/c1-44(22-23-44)58(54,55)49-43(53)45-27-32(45)18-12-4-3-5-13-19-36(46-28-30-14-8-6-9-15-30)42(52)50-29-34(25-39(50)41(51)48-45)57-40-26-37(31-16-10-7-11-17-31)47-38-24-33(56-2)20-21-35(38)40/h6-12,14-18,20-21,24,26,32,34,36,39,46H,3-5,13,19,22-23,25,27-29H2,1-2H3,(H,48,51)(H,49,53)/t32-,34-,36+,39+,45-/m1/s1
InChIKeyWMZSZKGNHOCBBM-PGAOUFDRSA-N
XLogP5.81
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.00
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-14-[3-(trifluoromethoxy)anilino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70213776
CID 59990358
CID 59990358
(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
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
CID 90983056
CID 90983056
CID 158841860
CID 158841860
(7Z)-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67405397
(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,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
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91585685) is (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NCc5ccccc5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is WMZSZKGNHOCBBM-PGAOUFDRSA-N. The full InChI is InChI=1S/C45H51N5O7S/c1-44(22-23-44)58(54,55)49-43(53)45-27-32(45)18-12-4-3-5-13-19-36(46-28-30-14-8-6-9-15-30)42(52)50-29-34(25-39(50)41(51)48-45)57-40-26-37(31-16-10-7-11-17-31)47-38-24-33(56-2)20-21-35(38)40/h6-12,14-18,20-21,24,26,32,34,36,39,46H,3-5,13,19,22-23,25,27-29H2,1-2H3,(H,48,51)(H,49,53)/t32-,34-,36+,39+,45-/m1/s1.
What are the key properties of (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 806.00 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,14S,18R)-14-(benzylamino)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91585685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).