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

C35H33N3O4S — CID 23869291

IUPAC(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC[C@@]12CCC3(S1)C(C(=O)Nc1ccc4ccccc4c1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C35H33N3O4S/c1-34-18-19-35(43-34)29(28(34)31(40)36-25-14-6-3-7-15-25)33(42)38(27(21-39)23-11-4-2-5-12-23)30(35)32(41)37-26-17-16-22-10-8-9-13-24(22)20-26/h2-17,20,27-30,39H,18-19,21H2,1H3,(H,36,40)(H,37,41)/t27-,28-,29+,30?,34+,35?/m1/s1
InChIKeyDDEDJIGETUEFKE-WNAFNNAMSA-N
MW591.73 g/mol
LogP5.63
Rot. Bonds7

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

(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869291) has the molecular formula C35H33N3O4S and a molecular weight of 591.73 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23869291
Molecular FormulaC35H33N3O4S
Molecular Weight591.73 g/mol
Exact Mass591.22
IUPAC Name(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC[C@@]12CCC3(S1)C(C(=O)Nc1ccc4ccccc4c1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C35H33N3O4S/c1-34-18-19-35(43-34)29(28(34)31(40)36-25-14-6-3-7-15-25)33(42)38(27(21-39)23-11-4-2-5-12-23)30(35)32(41)37-26-17-16-22-10-8-9-13-24(22)20-26/h2-17,20,27-30,39H,18-19,21H2,1H3,(H,36,40)(H,37,41)/t27-,28-,29+,30?,34+,35?/m1/s1
InChIKeyDDEDJIGETUEFKE-WNAFNNAMSA-N
XLogP5.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897463
(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
(5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897135
(5S,6S,7R)-2-N-cyclohexyl-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 23981263
(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812376
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981013
(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754385
(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783163
(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
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841253
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783378

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869291) is (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@@]12CCC3(S1)C(C(=O)Nc1ccc4ccccc4c1)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DDEDJIGETUEFKE-WNAFNNAMSA-N. The full InChI is InChI=1S/C35H33N3O4S/c1-34-18-19-35(43-34)29(28(34)31(40)36-25-14-6-3-7-15-25)33(42)38(27(21-39)23-11-4-2-5-12-23)30(35)32(41)37-26-17-16-22-10-8-9-13-24(22)20-26/h2-17,20,27-30,39H,18-19,21H2,1H3,(H,36,40)(H,37,41)/t27-,28-,29+,30?,34+,35?/m1/s1.
What are the key properties of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 591.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).