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

C38H40N2O4 — CID 98456053

IUPAC(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1
InChIInChI=1S/C38H40N2O4/c1-43-33-17-18-34(35(24-33)44-2)39-37(42)38(20-19-31-22-29-15-9-10-16-30(29)23-32(31)25-38)40(26-28-13-7-4-8-14-28)36(41)21-27-11-5-3-6-12-27/h3-18,24,31-32H,19-23,25-26H2,1-2H3,(H,39,42)/t31-,32+,38-/m1/s1
InChIKeyKVWOOZZINNESRB-ZFDOHDMLSA-N
MW588.75 g/mol
LogP6.87
Rot. Bonds9

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

(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide (PubChem CID 98456053) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
PubChem CID98456053
Molecular FormulaC38H40N2O4
Molecular Weight588.75 g/mol
Exact Mass588.30
IUPAC Name(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1
InChIInChI=1S/C38H40N2O4/c1-43-33-17-18-34(35(24-33)44-2)39-37(42)38(20-19-31-22-29-15-9-10-16-30(29)23-32(31)25-38)40(26-28-13-7-4-8-14-28)36(41)21-27-11-5-3-6-12-27/h3-18,24,31-32H,19-23,25-26H2,1-2H3,(H,39,42)/t31-,32+,38-/m1/s1
InChIKeyKVWOOZZINNESRB-ZFDOHDMLSA-N
XLogP6.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
N-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821171
4-[benzyl-[2-[(1R,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]amino]-N-(2,4-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 17037665
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43821070
N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide
CID 98203392
N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 99650000
N-(2,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]acetamide
CID 43821069
N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
1-N'-(2,4-dimethoxyphenyl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979218

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The IUPAC name of (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) is (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide.
What is the SMILES notation for (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The canonical SMILES for (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is COc1ccc(NC(=O)[C@@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1.
What is the InChIKey of (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
The InChIKey is KVWOOZZINNESRB-ZFDOHDMLSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-43-33-17-18-34(35(24-33)44-2)39-37(42)38(20-19-31-22-29-15-9-10-16-30(29)23-32(31)25-38)40(26-28-13-7-4-8-14-28)36(41)21-27-11-5-3-6-12-27/h3-18,24,31-32H,19-23,25-26H2,1-2H3,(H,39,42)/t31-,32+,38-/m1/s1.
What are the key properties of (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide?
(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide is sourced from PubChem (CID 98456053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).