butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C47H59F2N5O10S — CID 122698522

IUPACbutan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3cc(-c4ccc(OC(C)C)cc4)nc4cc(OC)ccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCC[C@H]1C
InChIInChI=1S/C47H59F2N5O10S/c1-8-29(5)53(44(58)59)40-28(4)13-11-9-10-12-14-31-25-46(31,43(57)52-65(60,61)34-20-21-34)51-41(55)38-26-45(6,47(48,49)54(38)42(40)56)64-39-24-36(30-15-17-32(18-16-30)63-27(2)3)50-37-23-33(62-7)19-22-35(37)39/h12,14-19,22-24,27-29,31,34,38,40H,8-11,13,20-21,25-26H2,1-7H3,(H,51,55)(H,52,57)(H,58,59)/b14-12-/t28-,29?,31-,38+,40+,45-,46-/m1/s1
InChIKeyGBAVXWZVIKKQGO-LRWDUXQSSA-N
MW924.08 g/mol
LogP7.43
Rot. Bonds12

About butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122698522) has the molecular formula C47H59F2N5O10S and a molecular weight of 924.08 g/mol. Its IUPAC name is butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

Compound Namebutan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
PubChem CID122698522
Molecular FormulaC47H59F2N5O10S
Molecular Weight924.08 g/mol
Exact Mass923.40
IUPAC Namebutan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3cc(-c4ccc(OC(C)C)cc4)nc4cc(OC)ccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCC[C@H]1C
InChIInChI=1S/C47H59F2N5O10S/c1-8-29(5)53(44(58)59)40-28(4)13-11-9-10-12-14-31-25-46(31,43(57)52-65(60,61)34-20-21-34)51-41(55)38-26-45(6,47(48,49)54(38)42(40)56)64-39-24-36(30-15-17-32(18-16-30)63-27(2)3)50-37-23-33(62-7)19-22-35(37)39/h12,14-19,22-24,27-29,31,34,38,40H,8-11,13,20-21,25-26H2,1-7H3,(H,51,55)(H,52,57)(H,58,59)/b14-12-/t28-,29?,31-,38+,40+,45-,46-/m1/s1
InChIKeyGBAVXWZVIKKQGO-LRWDUXQSSA-N
XLogP7.43
TPSA193.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.08
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)isoquinolin-1-yl]oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416351
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-15-hydroxy-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13-methyl-2-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 162566217
(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
butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-ethoxyisoquinolin-1-yl)oxy-17,17-difluoro-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13,18-trimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416221
CID 59990358
CID 59990358
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,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,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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122698522) is butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.
What is the SMILES notation for butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The canonical SMILES for butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3cc(-c4ccc(OC(C)C)cc4)nc4cc(OC)ccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCC[C@H]1C.
What is the InChIKey of butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The InChIKey is GBAVXWZVIKKQGO-LRWDUXQSSA-N. The full InChI is InChI=1S/C47H59F2N5O10S/c1-8-29(5)53(44(58)59)40-28(4)13-11-9-10-12-14-31-25-46(31,43(57)52-65(60,61)34-20-21-34)51-41(55)38-26-45(6,47(48,49)54(38)42(40)56)64-39-24-36(30-15-17-32(18-16-30)63-27(2)3)50-37-23-33(62-7)19-22-35(37)39/h12,14-19,22-24,27-29,31,34,38,40H,8-11,13,20-21,25-26H2,1-7H3,(H,51,55)(H,52,57)(H,58,59)/b14-12-/t28-,29?,31-,38+,40+,45-,46-/m1/s1.
What are the key properties of butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 924.08 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17,17-difluoro-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinolin-4-yl]oxy-13,18-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122698522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).