(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C26H41N3O4 — CID 162807571

IUPAC(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCNC(=O)N[C@@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C26H41N3O4/c1-6-27-25(32)29-21-12-14-26(4)13-11-20(23(30)22(26)17(21)3)16(2)24(31)28-15-18-7-9-19(33-5)10-8-18/h7-10,16-17,20-23,30H,6,11-15H2,1-5H3,(H,28,31)(H2,27,29,32)/t16-,17+,20-,21+,22+,23-,26+/m0/s1
InChIKeyAUXQUIVCPSRJFI-UDUYGJOCSA-N
MW459.63 g/mol
LogP3.46
Rot. Bonds7

About (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 162807571) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID162807571
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCCNC(=O)N[C@@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C
InChIInChI=1S/C26H41N3O4/c1-6-27-25(32)29-21-12-14-26(4)13-11-20(23(30)22(26)17(21)3)16(2)24(31)28-15-18-7-9-19(33-5)10-8-18/h7-10,16-17,20-23,30H,6,11-15H2,1-5H3,(H,28,31)(H2,27,29,32)/t16-,17+,20-,21+,22+,23-,26+/m0/s1
InChIKeyAUXQUIVCPSRJFI-UDUYGJOCSA-N
XLogP3.46
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[(1S,2R,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162807570
(2S)-2-[(1S,2R,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162811328
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
CID 95222841
4-cyano-N-[8-hydroxy-7-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
CID 75112073
(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-(pyridin-2-ylmethyl)propanamide
CID 45361656
(2S)-2-[(1S,2S,4aR,7S,8R,8aS)-1-hydroxy-7-[(2-methoxyacetyl)amino]-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 162804752
N-[8-hydroxy-1,4a-dimethyl-7-[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 74578543
N-[(1R,2S,4aR,7S,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162804808
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 28962521
N-[(1S,2S,4aR,7S,8S,8aS)-7-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 162864301
(2S)-2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 28962452
N-[(1S,2S,4aS,7R,8S,8aS)-8-hydroxy-1,4a-dimethyl-7-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-4-methoxybenzamide
CID 95222736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 162807571) is (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is CCNC(=O)N[C@@H]1CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)NCc3ccc(OC)cc3)[C@H](O)[C@H]2[C@@H]1C.
What is the InChIKey of (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is AUXQUIVCPSRJFI-UDUYGJOCSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-6-27-25(32)29-21-12-14-26(4)13-11-20(23(30)22(26)17(21)3)16(2)24(31)28-15-18-7-9-19(33-5)10-8-18/h7-10,16-17,20-23,30H,6,11-15H2,1-5H3,(H,28,31)(H2,27,29,32)/t16-,17+,20-,21+,22+,23-,26+/m0/s1.
What are the key properties of (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 459.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,4aR,7R,8S,8aS)-7-(ethylcarbamoylamino)-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 162807571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).