2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C24H36N2O5 — CID 100661657

IUPAC2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CN[C@@H]4CCC[C@@H](C)C4)[C@@H](O)[C@H]3O2)cc1
InChIInChI=1S/C24H36N2O5/c1-15-4-3-5-17(10-15)25-14-21-23(28)24-20(31-21)11-19(30-24)12-22(27)26-13-16-6-8-18(29-2)9-7-16/h6-9,15,17,19-21,23-25,28H,3-5,10-14H2,1-2H3,(H,26,27)/t15-,17-,19+,20-,21-,23-,24+/m1/s1
InChIKeyDCWNLFIHGAMSMK-NQMYJEJVSA-N
MW432.56 g/mol
LogP2.16
Rot. Bonds8

About 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 100661657) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID100661657
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CN[C@@H]4CCC[C@@H](C)C4)[C@@H](O)[C@H]3O2)cc1
InChIInChI=1S/C24H36N2O5/c1-15-4-3-5-17(10-15)25-14-21-23(28)24-20(31-21)11-19(30-24)12-22(27)26-13-16-6-8-18(29-2)9-7-16/h6-9,15,17,19-21,23-25,28H,3-5,10-14H2,1-2H3,(H,26,27)/t15-,17-,19+,20-,21-,23-,24+/m1/s1
InChIKeyDCWNLFIHGAMSMK-NQMYJEJVSA-N
XLogP2.16
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162931473
2-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 162903937
1-[(4-methoxyphenyl)methyl]-3-(3-methylcyclohexyl)urea
CID 47172067
2-[5-[(benzylcarbamoylamino)methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 162802173
2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 26744664
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 40781621
trans-(1R,3R)-N-[2-(4-methoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 784361
2-[(2R,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 163153303
2-[3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 74451304
N-[[(2S,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methoxybenzamide
CID 162857829
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645837
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54645841

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 100661657) is 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CN[C@@H]4CCC[C@@H](C)C4)[C@@H](O)[C@H]3O2)cc1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is DCWNLFIHGAMSMK-NQMYJEJVSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-15-4-3-5-17(10-15)25-14-21-23(28)24-20(31-21)11-19(30-24)12-22(27)26-13-16-6-8-18(29-2)9-7-16/h6-9,15,17,19-21,23-25,28H,3-5,10-14H2,1-2H3,(H,26,27)/t15-,17-,19+,20-,21-,23-,24+/m1/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 432.56 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-6-hydroxy-5-[[[(1R,3R)-3-methylcyclohexyl]amino]methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 100661657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).