(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H49N5O8S — CID 91504849

IUPAC(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[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)C6CC6)C[C@@H]5C=CCCCC(=O)N(C)[C@@H](C(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H49N5O8S/c1-40(2,3)36-38(49)46-24-28(54-34-22-31(25-12-8-6-9-13-25)42-32-20-27(53-5)16-19-30(32)34)21-33(46)37(48)43-41(39(50)44-55(51,52)29-17-18-29)23-26(41)14-10-7-11-15-35(47)45(36)4/h6,8-10,12-14,16,19-20,22,26,28-29,33,36H,7,11,15,17-18,21,23-24H2,1-5H3,(H,43,48)(H,44,50)/t26-,28+,33-,36+,41-/m0/s1
InChIKeyZNSLXMWNDXFKSI-VLCPPPRSSA-N
MW771.94 g/mol
LogP4.36
Rot. Bonds7

About (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91504849) has the molecular formula C41H49N5O8S and a molecular weight of 771.94 g/mol. Its IUPAC name is (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID91504849
Molecular FormulaC41H49N5O8S
Molecular Weight771.94 g/mol
Exact Mass771.33
IUPAC Name(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[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)C6CC6)C[C@@H]5C=CCCCC(=O)N(C)[C@@H](C(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C41H49N5O8S/c1-40(2,3)36-38(49)46-24-28(54-34-22-31(25-12-8-6-9-13-25)42-32-20-27(53-5)16-19-30(32)34)21-33(46)37(48)43-41(39(50)44-55(51,52)29-17-18-29)23-26(41)14-10-7-11-15-35(47)45(36)4/h6,8-10,12-14,16,19-20,22,26,28-29,33,36H,7,11,15,17-18,21,23-24H2,1-5H3,(H,43,48)(H,44,50)/t26-,28+,33-,36+,41-/m0/s1
InChIKeyZNSLXMWNDXFKSI-VLCPPPRSSA-N
XLogP4.36
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 90964526
(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 2-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
CID 70881185
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 59990358
CID 59990358
(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
tert-butyl N-[(1S,4R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91115126
(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,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
(1R,4R,6S,15R,17R)-13-amino-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 91265195
(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 11296925

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91504849) is (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[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)C6CC6)C[C@@H]5C=CCCCC(=O)N(C)[C@@H](C(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is ZNSLXMWNDXFKSI-VLCPPPRSSA-N. The full InChI is InChI=1S/C41H49N5O8S/c1-40(2,3)36-38(49)46-24-28(54-34-22-31(25-12-8-6-9-13-25)42-32-20-27(53-5)16-19-30(32)34)21-33(46)37(48)43-41(39(50)44-55(51,52)29-17-18-29)23-26(41)14-10-7-11-15-35(47)45(36)4/h6,8-10,12-14,16,19-20,22,26,28-29,33,36H,7,11,15,17-18,21,23-24H2,1-5H3,(H,43,48)(H,44,50)/t26-,28+,33-,36+,41-/m0/s1.
What are the key properties of (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 771.94 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,14S,18R)-14-tert-butyl-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-methyl-2,12,15-trioxo-3,13,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91504849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).