(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H39N3O4S — CID 23869474

IUPAC(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-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)NC1CCCCC1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-27-15-16-28(36-27)22(21(27)24(33)29-19-11-5-2-6-12-19)26(35)31(17-9-4-10-18-32)23(28)25(34)30-20-13-7-3-8-14-20/h2,5-6,11-12,20-23,32H,3-4,7-10,13-18H2,1H3,(H,29,33)(H,30,34)/t21-,22-,23?,27+,28?/m0/s1
InChIKeyRHPSOSKHAWCFOQ-VUEAGESLSA-N
MW513.70 g/mol
LogP3.72
Rot. Bonds9

About (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869474) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23869474
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-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)NC1CCCCC1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C28H39N3O4S/c1-27-15-16-28(36-27)22(21(27)24(33)29-19-11-5-2-6-12-19)26(35)31(17-9-4-10-18-32)23(28)25(34)30-20-13-7-3-8-14-20/h2,5-6,11-12,20-23,32H,3-4,7-10,13-18H2,1H3,(H,29,33)(H,30,34)/t21-,22-,23?,27+,28?/m0/s1
InChIKeyRHPSOSKHAWCFOQ-VUEAGESLSA-N
XLogP3.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980922
(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953225
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754320
(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897393
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840948
(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,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897160
ethyl (5S,6R,7S)-2-(cyclohexylcarbamoyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751680
(5R,6R,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924822
(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869496
(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,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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869474) is (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-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,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-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)NC1CCCCC1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RHPSOSKHAWCFOQ-VUEAGESLSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-27-15-16-28(36-27)22(21(27)24(33)29-19-11-5-2-6-12-19)26(35)31(17-9-4-10-18-32)23(28)25(34)30-20-13-7-3-8-14-20/h2,5-6,11-12,20-23,32H,3-4,7-10,13-18H2,1H3,(H,29,33)(H,30,34)/t21-,22-,23?,27+,28?/m0/s1.
What are the key properties of (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 513.70 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).