(2S)-2-[(1S,2R,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-propan-2-ylpropanamide

C21H39N3O3 — CID 28963150

IUPAC(2S)-2-[(1S,2R,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-propan-2-ylpropanamide
SMILESCCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)C)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C21H39N3O3/c1-7-22-20(27)24-16-9-11-21(6)10-8-15(18(25)17(21)14(16)5)13(4)19(26)23-12(2)3/h12-18,25H,7-11H2,1-6H3,(H,23,26)(H2,22,24,27)/t13-,14+,15+,16-,17+,18-,21-/m0/s1
InChIKeyCXNZNHHLTITSAJ-GQUJBVQGSA-N
MW381.56 g/mol
LogP2.66
Rot. Bonds5

About (2S)-2-[(1S,2R,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-propan-2-ylpropanamide

(2S)-2-[(1S,2R,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-propan-2-ylpropanamide (PubChem CID 28963150) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,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-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,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-propan-2-ylpropanamide
PubChem CID28963150
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name(2S)-2-[(1S,2R,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-propan-2-ylpropanamide
SMILESCCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)C)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C21H39N3O3/c1-7-22-20(27)24-16-9-11-21(6)10-8-15(18(25)17(21)14(16)5)13(4)19(26)23-12(2)3/h12-18,25H,7-11H2,1-6H3,(H,23,26)(H2,22,24,27)/t13-,14+,15+,16-,17+,18-,21-/m0/s1
InChIKeyCXNZNHHLTITSAJ-GQUJBVQGSA-N
XLogP2.66
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1S,2R,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-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,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-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(1S,2R,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-propan-2-ylpropanamide (CID 28963150) is (2S)-2-[(1S,2R,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-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(1S,2R,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-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(1S,2R,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-propan-2-ylpropanamide is CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)C)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,2R,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-propan-2-ylpropanamide?
The InChIKey is CXNZNHHLTITSAJ-GQUJBVQGSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-7-22-20(27)24-16-9-11-21(6)10-8-15(18(25)17(21)14(16)5)13(4)19(26)23-12(2)3/h12-18,25H,7-11H2,1-6H3,(H,23,26)(H2,22,24,27)/t13-,14+,15+,16-,17+,18-,21-/m0/s1.
What are the key properties of (2S)-2-[(1S,2R,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-propan-2-ylpropanamide?
(2S)-2-[(1S,2R,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-propan-2-ylpropanamide has a molecular weight of 381.56 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,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-propan-2-ylpropanamide is sourced from PubChem (CID 28963150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).