(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H44ClN3O4S — CID 23840977

IUPAC(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C36H44ClN3O4S/c1-4-20-38(24-26-15-9-8-10-16-26)33(42)29-28-18-19-36(45-28)30(29)34(43)40(22-11-6-7-12-23-41)32(36)35(44)39(21-5-2)31-25(3)14-13-17-27(31)37/h4-5,8-10,13-17,28-30,32,41H,1-2,6-7,11-12,18-24H2,3H3/t28-,29+,30-,32?,36?/m0/s1
InChIKeyJIGACNIHHRNRBZ-OVALLKKPSA-N
MW650.29 g/mol
LogP6.03
Rot. Bonds15

About (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840977) has the molecular formula C36H44ClN3O4S and a molecular weight of 650.29 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23840977
Molecular FormulaC36H44ClN3O4S
Molecular Weight650.29 g/mol
Exact Mass649.27
IUPAC Name(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C36H44ClN3O4S/c1-4-20-38(24-26-15-9-8-10-16-26)33(42)29-28-18-19-36(45-28)30(29)34(43)40(22-11-6-7-12-23-41)32(36)35(44)39(21-5-2)31-25(3)14-13-17-27(31)37/h4-5,8-10,13-17,28-30,32,41H,1-2,6-7,11-12,18-24H2,3H3/t28-,29+,30-,32?,36?/m0/s1
InChIKeyJIGACNIHHRNRBZ-OVALLKKPSA-N
XLogP6.03
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.29
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-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-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841275
(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083451
but-3-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839388
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952968
(5S,6S,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925408
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952923
ethyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809863
(5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953259
(5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841831
ethyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922686
(5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23923613
(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783391

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840977) is (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(CCCCCCO)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JIGACNIHHRNRBZ-OVALLKKPSA-N. The full InChI is InChI=1S/C36H44ClN3O4S/c1-4-20-38(24-26-15-9-8-10-16-26)33(42)29-28-18-19-36(45-28)30(29)34(43)40(22-11-6-7-12-23-41)32(36)35(44)39(21-5-2)31-25(3)14-13-17-27(31)37/h4-5,8-10,13-17,28-30,32,41H,1-2,6-7,11-12,18-24H2,3H3/t28-,29+,30-,32?,36?/m0/s1.
What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 650.29 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).