(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

C39H42N2O2 — CID 2716543

IUPAC(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@H]3Cc4ccccc4C[C@@H]3C2)c(C)c1
InChIInChI=1S/C39H42N2O2/c1-27-20-28(2)37(29(3)21-27)40-38(43)39(19-18-34-23-32-16-10-11-17-33(32)24-35(34)25-39)41(26-31-14-8-5-9-15-31)36(42)22-30-12-6-4-7-13-30/h4-17,20-21,34-35H,18-19,22-26H2,1-3H3,(H,40,43)/t34-,35+,39-/m0/s1
InChIKeySDZGLDHACQERAK-GEPWALDNSA-N
MW570.78 g/mol
LogP7.78
Rot. Bonds7

About (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide

(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 2716543) has the molecular formula C39H42N2O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
PubChem CID2716543
Molecular FormulaC39H42N2O2
Molecular Weight570.78 g/mol
Exact Mass570.32
IUPAC Name(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@H]3Cc4ccccc4C[C@@H]3C2)c(C)c1
InChIInChI=1S/C39H42N2O2/c1-27-20-28(2)37(29(3)21-27)40-38(43)39(19-18-34-23-32-16-10-11-17-33(32)24-35(34)25-39)41(26-31-14-8-5-9-15-31)36(42)22-30-12-6-4-7-13-30/h4-17,20-21,34-35H,18-19,22-26H2,1-3H3,(H,40,43)/t34-,35+,39-/m0/s1
InChIKeySDZGLDHACQERAK-GEPWALDNSA-N
XLogP7.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide with MolForge

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Related Compounds

(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 98456053
(2S,4aS,9aS)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 124923591
(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 99650047
1-N'-benzyl-1-N'-propan-2-yl-1-N-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108979580
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
2-(4-phenylphenyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8760031
1-N-[(2-methylphenyl)methyl]-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974975
ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 70380170
1-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380293
4-[[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[(2-fluorophenyl)methyl]amino]-1-methyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 5062875
4-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(2,4,6-trimethylphenyl)thiane-4-carboxamide
CID 99690556

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The IUPAC name of (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (CID 2716543) is (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.
What is the SMILES notation for (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The canonical SMILES for (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is Cc1cc(C)c(NC(=O)[C@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@H]3Cc4ccccc4C[C@@H]3C2)c(C)c1.
What is the InChIKey of (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The InChIKey is SDZGLDHACQERAK-GEPWALDNSA-N. The full InChI is InChI=1S/C39H42N2O2/c1-27-20-28(2)37(29(3)21-27)40-38(43)39(19-18-34-23-32-16-10-11-17-33(32)24-35(34)25-39)41(26-31-14-8-5-9-15-31)36(42)22-30-12-6-4-7-13-30/h4-17,20-21,34-35H,18-19,22-26H2,1-3H3,(H,40,43)/t34-,35+,39-/m0/s1.
What are the key properties of (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
(2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,9aR)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4,6-trimethylphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 2716543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).