(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide

C22H38N4O3 — CID 45361655

IUPAC(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCCNC(=O)N[C@H]1CC[C@]2(C)CCC([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C22H38N4O3/c1-6-24-21(29)25-17-9-11-22(4)10-8-16(19(27)18(22)15(17)3)14(2)20(28)26(5)13-7-12-23/h14-19,27H,6-11,13H2,1-5H3,(H2,24,25,29)/t14-,15+,16?,17-,18+,19-,22-/m0/s1
InChIKeyJTGOFPKLZCALSU-HSOCLZJSSA-N
MW406.57 g/mol
LogP2.51
Rot. Bonds6

About (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide

(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 45361655) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID45361655
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCCNC(=O)N[C@H]1CC[C@]2(C)CCC([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C22H38N4O3/c1-6-24-21(29)25-17-9-11-22(4)10-8-16(19(27)18(22)15(17)3)14(2)20(28)26(5)13-7-12-23/h14-19,27H,6-11,13H2,1-5H3,(H2,24,25,29)/t14-,15+,16?,17-,18+,19-,22-/m0/s1
InChIKeyJTGOFPKLZCALSU-HSOCLZJSSA-N
XLogP2.51
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide (CID 45361655) is (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is CCNC(=O)N[C@H]1CC[C@]2(C)CCC([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is JTGOFPKLZCALSU-HSOCLZJSSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-6-24-21(29)25-17-9-11-22(4)10-8-16(19(27)18(22)15(17)3)14(2)20(28)26(5)13-7-12-23/h14-19,27H,6-11,13H2,1-5H3,(H2,24,25,29)/t14-,15+,16?,17-,18+,19-,22-/m0/s1.
What are the key properties of (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
(2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 406.57 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,4aS,7S,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 45361655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).