(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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H41N5O6S — CID 170632237

IUPAC(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)-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(Cc1cc3c([nH]c1=O)CCCC3)C(N)=O)C2(C)C
InChIInChI=1S/C27H41N5O6S/c1-26(2,3)21(31-39(6,37)38)25(36)32-13-16-19(27(16,4)5)20(32)24(35)30-18(22(28)33)12-15-11-14-9-7-8-10-17(14)29-23(15)34/h11,16,18-21,31H,7-10,12-13H2,1-6H3,(H2,28,33)(H,29,34)(H,30,35)/t16-,18?,19-,20-,21+/m0/s1
InChIKeyRCXFFLHFGIDKAV-RGSBRZDASA-N
MW563.72 g/mol
LogP0.21
Rot. Bonds8

About (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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170632237) has the molecular formula C27H41N5O6S and a molecular weight of 563.72 g/mol. Its IUPAC name is (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)-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-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170632237
Molecular FormulaC27H41N5O6S
Molecular Weight563.72 g/mol
Exact Mass563.28
IUPAC Name(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)-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(Cc1cc3c([nH]c1=O)CCCC3)C(N)=O)C2(C)C
InChIInChI=1S/C27H41N5O6S/c1-26(2,3)21(31-39(6,37)38)25(36)32-13-16-19(27(16,4)5)20(32)24(35)30-18(22(28)33)12-15-11-14-9-7-8-10-17(14)29-23(15)34/h11,16,18-21,31H,7-10,12-13H2,1-6H3,(H2,28,33)(H,29,34)(H,30,35)/t16-,18?,19-,20-,21+/m0/s1
InChIKeyRCXFFLHFGIDKAV-RGSBRZDASA-N
XLogP0.21
TPSA171.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)-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-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170632237) is (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)-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-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-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-amino-1-oxo-3-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propan-2-yl]-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(Cc1cc3c([nH]c1=O)CCCC3)C(N)=O)C2(C)C.
What is the InChIKey of (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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RCXFFLHFGIDKAV-RGSBRZDASA-N. The full InChI is InChI=1S/C27H41N5O6S/c1-26(2,3)21(31-39(6,37)38)25(36)32-13-16-19(27(16,4)5)20(32)24(35)30-18(22(28)33)12-15-11-14-9-7-8-10-17(14)29-23(15)34/h11,16,18-21,31H,7-10,12-13H2,1-6H3,(H2,28,33)(H,29,34)(H,30,35)/t16-,18?,19-,20-,21+/m0/s1.
What are the key properties of (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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 563.72 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170632237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).