(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H36N6O4 — CID 170167398

IUPAC(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(O)C(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccnc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C28H36N6O4/c1-26(2,3)22(33-25(37)28(6,7)38)24(36)34-14-17-19(27(17,4)5)21(34)23(35)32-18(11-29)16-13-30-12-15-9-8-10-31-20(15)16/h8-10,12-13,17-19,21-22,38H,14H2,1-7H3,(H,32,35)(H,33,37)/t17-,18?,19-,21-,22?/m0/s1
InChIKeyVKKVXFARXCKCFX-CARMHEEISA-N
MW520.63 g/mol
LogP2.10
Rot. Bonds6

About (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170167398) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170167398
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(O)C(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccnc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C28H36N6O4/c1-26(2,3)22(33-25(37)28(6,7)38)24(36)34-14-17-19(27(17,4)5)21(34)23(35)32-18(11-29)16-13-30-12-15-9-8-10-31-20(15)16/h8-10,12-13,17-19,21-22,38H,14H2,1-7H3,(H,32,35)(H,33,37)/t17-,18?,19-,21-,22?/m0/s1
InChIKeyVKKVXFARXCKCFX-CARMHEEISA-N
XLogP2.10
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-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(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193492
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[(2S)-3,3-dimethyl-2-(pyrimidin-5-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175933828
(1R,2S,5S)-N-[cyano(2,7-naphthyridin-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 170167199
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[3-pyridin-3-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164793
(1R,2S,5S)-N-[cyano-(5-oxo-6H-1,6-naphthyridin-8-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 175933834
(1R,2S,5S)-N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]-3-[(2S)-2-[(3-chloropyrazin-2-yl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175899330
(1R,2S,5S)-N-[cyano(isoquinolin-4-yl)methyl]-3-[3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 174232800
(1R,2S,5S)-N-[cyano(imidazo[1,2-a]pyrimidin-3-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 170166220
(1R,2S,5S)-N-[cyano-(3-methoxyisoquinolin-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 171608620
N-[cyano-(3-methoxyisoquinolin-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 171608645
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[(2S)-2-[[2-(oxolan-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193161
(1R,2S,5S)-2-[[cyano(isoquinolin-4-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170167512

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170167398) is (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(O)C(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)c1cncc3cccnc13)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VKKVXFARXCKCFX-CARMHEEISA-N. The full InChI is InChI=1S/C28H36N6O4/c1-26(2,3)22(33-25(37)28(6,7)38)24(36)34-14-17-19(27(17,4)5)21(34)23(35)32-18(11-29)16-13-30-12-15-9-8-10-31-20(15)16/h8-10,12-13,17-19,21-22,38H,14H2,1-7H3,(H,32,35)(H,33,37)/t17-,18?,19-,21-,22?/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-3-[2-[(2-hydroxy-2-methylpropanoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170167398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).