(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H41N3O6S — CID 23981087

IUPAC(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(C(CO)CC(C)C)C(C(=O)Nc4ccc(OC)cc4)C34CC[C@@]2(C)S4)cc1
InChIInChI=1S/C32H41N3O6S/c1-6-41-24-13-9-20(10-14-24)33-28(37)25-26-30(39)35(22(18-36)17-19(2)3)27(32(26)16-15-31(25,4)42-32)29(38)34-21-7-11-23(40-5)12-8-21/h7-14,19,22,25-27,36H,6,15-18H2,1-5H3,(H,33,37)(H,34,38)/t22?,25-,26-,27?,31+,32?/m0/s1
InChIKeyGEHIVLYUKBKPQU-WZGGXILBSA-N
MW595.76 g/mol
LogP4.56
Rot. Bonds11

About (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981087) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981087
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(C(CO)CC(C)C)C(C(=O)Nc4ccc(OC)cc4)C34CC[C@@]2(C)S4)cc1
InChIInChI=1S/C32H41N3O6S/c1-6-41-24-13-9-20(10-14-24)33-28(37)25-26-30(39)35(22(18-36)17-19(2)3)27(32(26)16-15-31(25,4)42-32)29(38)34-21-7-11-23(40-5)12-8-21/h7-14,19,22,25-27,36H,6,15-18H2,1-5H3,(H,33,37)(H,34,38)/t22?,25-,26-,27?,31+,32?/m0/s1
InChIKeyGEHIVLYUKBKPQU-WZGGXILBSA-N
XLogP4.56
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925303
(5S,6S,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869407
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783636
(5S,6R,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896970
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953154
(5S,6S,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812393
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812184
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841302
(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841306
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755233
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897406
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754177

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981087) is (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(C(CO)CC(C)C)C(C(=O)Nc4ccc(OC)cc4)C34CC[C@@]2(C)S4)cc1.
What is the InChIKey of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is GEHIVLYUKBKPQU-WZGGXILBSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-6-41-24-13-9-20(10-14-24)33-28(37)25-26-30(39)35(22(18-36)17-19(2)3)27(32(26)16-15-31(25,4)42-32)29(38)34-21-7-11-23(40-5)12-8-21/h7-14,19,22,25-27,36H,6,15-18H2,1-5H3,(H,33,37)(H,34,38)/t22?,25-,26-,27?,31+,32?/m0/s1.
What are the key properties of (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 595.76 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).