(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

C27H42N2O5 — CID 28962452

IUPAC(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
SMILESCOc1ccc(CCNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1OC
InChIInChI=1S/C27H42N2O5/c1-16(26(32)28-14-11-19-7-8-22(33-5)23(15-19)34-6)20-9-12-27(4)13-10-21(29-18(3)30)17(2)24(27)25(20)31/h7-8,15-17,20-21,24-25,31H,9-14H2,1-6H3,(H,28,32)(H,29,30)/t16-,17+,20-,21-,24+,25-,27-/m0/s1
InChIKeyQMYFFOGQXBMUSD-NMIUIKKTSA-N
MW474.64 g/mol
LogP3.33
Rot. Bonds8

About (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

(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 (PubChem CID 28962452) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID28962452
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name(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
SMILESCOc1ccc(CCNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1OC
InChIInChI=1S/C27H42N2O5/c1-16(26(32)28-14-11-19-7-8-22(33-5)23(15-19)34-6)20-9-12-27(4)13-10-21(29-18(3)30)17(2)24(27)25(20)31/h7-8,15-17,20-21,24-25,31H,9-14H2,1-6H3,(H,28,32)(H,29,30)/t16-,17+,20-,21-,24+,25-,27-/m0/s1
InChIKeyQMYFFOGQXBMUSD-NMIUIKKTSA-N
XLogP3.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
CID 45361563
(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-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
CID 95222838
(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
2-(7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 74578506
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
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-[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
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
CID 95222847
N-cyclopentyl-2-[1-hydroxy-7-(3-methoxypropanoylamino)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propanamide
CID 74578712
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]3[C@H]2O)cc1OC.
What is the InChIKey of (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?
The InChIKey is QMYFFOGQXBMUSD-NMIUIKKTSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-16(26(32)28-14-11-19-7-8-22(33-5)23(15-19)34-6)20-9-12-27(4)13-10-21(29-18(3)30)17(2)24(27)25(20)31/h7-8,15-17,20-21,24-25,31H,9-14H2,1-6H3,(H,28,32)(H,29,30)/t16-,17+,20-,21-,24+,25-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.64 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 28962452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).