(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H37F2N5O5S — CID 170631952

IUPAC(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCC(F)(F)C3)C2(C)C
InChIInChI=1S/C27H37F2N5O5S/c1-25(2,3)21(33-40(6,38)39)24(37)34-13-17-19(26(17,4)5)20(34)23(36)31-16(12-30)10-14-9-15-11-27(28,29)8-7-18(15)32-22(14)35/h9,16-17,19-21,33H,7-8,10-11,13H2,1-6H3,(H,31,36)(H,32,35)/t16?,17-,19-,20-,21+/m0/s1
InChIKeyGBORUGLXUUOGJR-LWKDCUQFSA-N
MW581.69 g/mol
LogP1.50
Rot. Bonds7

About (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170631952) has the molecular formula C27H37F2N5O5S and a molecular weight of 581.69 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170631952
Molecular FormulaC27H37F2N5O5S
Molecular Weight581.69 g/mol
Exact Mass581.25
IUPAC Name(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCC(F)(F)C3)C2(C)C
InChIInChI=1S/C27H37F2N5O5S/c1-25(2,3)21(33-40(6,38)39)24(37)34-13-17-19(26(17,4)5)20(34)23(36)31-16(12-30)10-14-9-15-11-27(28,29)8-7-18(15)32-22(14)35/h9,16-17,19-21,33H,7-8,10-11,13H2,1-6H3,(H,31,36)(H,32,35)/t16?,17-,19-,20-,21+/m0/s1
InChIKeyGBORUGLXUUOGJR-LWKDCUQFSA-N
XLogP1.50
TPSA152.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193665
(1R,2S,5S)-N-[cyano-(5-methyl-2-oxo-1H-pyridin-4-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166288
(1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631852
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-1H-pyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631908
N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2,3,3-trimethylbutan-1-one;methanesulfonamide
CID 170631978
N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
CID 170632006
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632025
(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632027
(1R,2S,5S)-N-[1-cyano-2-(2-oxo-7-propan-2-yl-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632059
(1S,2S,5S)-N-[1-cyano-2-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632124
(1R,2S,5S)-N-[1-amino-3-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632128
(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170632158

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170631952) is (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)Cc1cc3c([nH]c1=O)CCC(F)(F)C3)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GBORUGLXUUOGJR-LWKDCUQFSA-N. The full InChI is InChI=1S/C27H37F2N5O5S/c1-25(2,3)21(33-40(6,38)39)24(37)34-13-17-19(26(17,4)5)20(34)23(36)31-16(12-30)10-14-9-15-11-27(28,29)8-7-18(15)32-22(14)35/h9,16-17,19-21,33H,7-8,10-11,13H2,1-6H3,(H,31,36)(H,32,35)/t16?,17-,19-,20-,21+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 581.69 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyano-2-(6,6-difluoro-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170631952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).