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

C27H40N6O5S — CID 170631931

IUPAC(1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCN1CCc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@H]4[C@H](CN3C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C4(C)C)cc2C1
InChIInChI=1S/C27H40N6O5S/c1-26(2,3)22(31-39(7,37)38)25(36)33-14-18-20(27(18,4)5)21(33)24(35)29-17(12-28)11-15-10-16-13-32(6)9-8-19(16)30-23(15)34/h10,17-18,20-22,31H,8-9,11,13-14H2,1-7H3,(H,29,35)(H,30,34)/t17?,18-,20+,21-,22+/m0/s1
InChIKeyZOZBNZPTBHQOHR-FXYDKHOKSA-N
MW560.72 g/mol
LogP0.36
Rot. Bonds7

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

(1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170631931) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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(1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170631931
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name(1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCN1CCc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@H]4[C@H](CN3C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C4(C)C)cc2C1
InChIInChI=1S/C27H40N6O5S/c1-26(2,3)22(31-39(7,37)38)25(36)33-14-18-20(27(18,4)5)21(33)24(35)29-17(12-28)11-15-10-16-13-32(6)9-8-19(16)30-23(15)34/h10,17-18,20-22,31H,8-9,11,13-14H2,1-7H3,(H,29,35)(H,30,34)/t17?,18-,20+,21-,22+/m0/s1
InChIKeyZOZBNZPTBHQOHR-FXYDKHOKSA-N
XLogP0.36
TPSA155.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170631931) is (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN1CCc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@H]4[C@H](CN3C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C4(C)C)cc2C1.
What is the InChIKey of (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ZOZBNZPTBHQOHR-FXYDKHOKSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-26(2,3)22(31-39(7,37)38)25(36)33-14-18-20(27(18,4)5)21(33)24(35)29-17(12-28)11-15-10-16-13-32(6)9-8-19(16)30-23(15)34/h10,17-18,20-22,31H,8-9,11,13-14H2,1-7H3,(H,29,35)(H,30,34)/t17?,18-,20+,21-,22+/m0/s1.
What are the key properties of (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethyl]-3-[(2S)-2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 560.72 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N-[1-cyano-2-(6-methyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-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 170631931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).