(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-3-yl)propan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H36N6O6S — CID 170632048

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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)N[C@@H](Cc1cc3cnccc3[nH]c1=O)C(N)=O)C2(C)C
InChIInChI=1S/C26H36N6O6S/c1-25(2,3)20(31-39(6,37)38)24(36)32-12-15-18(26(15,4)5)19(32)23(35)30-17(21(27)33)10-13-9-14-11-28-8-7-16(14)29-22(13)34/h7-9,11,15,17-20,31H,10,12H2,1-6H3,(H2,27,33)(H,29,34)(H,30,35)/t15-,17-,18-,19-,20+/m0/s1
InChIKeyJPHIZQZVVZQXIP-ONSCTEFMSA-N
MW560.68 g/mol
LogP-0.12
Rot. Bonds8

About (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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 170632048) has the molecular formula C26H36N6O6S and a molecular weight of 560.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-3-yl)propan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170632048
Molecular FormulaC26H36N6O6S
Molecular Weight560.68 g/mol
Exact Mass560.24
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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)N[C@@H](Cc1cc3cnccc3[nH]c1=O)C(N)=O)C2(C)C
InChIInChI=1S/C26H36N6O6S/c1-25(2,3)20(31-39(6,37)38)24(36)32-12-15-18(26(15,4)5)19(32)23(35)30-17(21(27)33)10-13-9-14-11-28-8-7-16(14)29-22(13)34/h7-9,11,15,17-20,31H,10,12H2,1-6H3,(H2,27,33)(H,29,34)(H,30,35)/t15-,17-,18-,19-,20+/m0/s1
InChIKeyJPHIZQZVVZQXIP-ONSCTEFMSA-N
XLogP-0.12
TPSA184.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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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Related Compounds

(1R,2S,5S)-N-[(2S)-1-amino-3-(6,7-difluoro-2-oxo-1H-quinolin-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 170632047
(1R,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-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 170631939
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170632052
N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 172875310
propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170631839
(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166949403
[1-[(1R,2S,5S)-2-[[1-amino-3-(5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-6-yl)-1-oxopropan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170167359
(1R,2S,5S)-N-(1-amino-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58799699
(1R,2S,5S)-N-[2-amino-2-oxo-1-(5,6,7,8-tetrahydroisoquinolin-8-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 169193622
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766858
(1R,2S,5S)-N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[3,3-dimethyl-2-(propan-2-ylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170307607
(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-3,3-dimethyl-2-(propan-2-ylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162442811

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-3-yl)propan-2-yl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170632048) is (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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)N[C@@H](Cc1cc3cnccc3[nH]c1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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 JPHIZQZVVZQXIP-ONSCTEFMSA-N. The full InChI is InChI=1S/C26H36N6O6S/c1-25(2,3)20(31-39(6,37)38)24(36)32-12-15-18(26(15,4)5)19(32)23(35)30-17(21(27)33)10-13-9-14-11-28-8-7-16(14)29-22(13)34/h7-9,11,15,17-20,31H,10,12H2,1-6H3,(H2,27,33)(H,29,34)(H,30,35)/t15-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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 560.68 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-(2-oxo-1H-1,6-naphthyridin-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 170632048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).