(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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

C30H43N3O4S — CID 23897297

IUPAC(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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
SMILESCC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)CCC2(S3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C30H43N3O4S/c1-19(2)16-22(18-34)33-25(27(36)32-21-12-8-5-9-13-21)30-15-14-29(3,38-30)23(24(30)28(33)37)26(35)31-17-20-10-6-4-7-11-20/h4,6-7,10-11,19,21-25,34H,5,8-9,12-18H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24+,25?,29-,30?/m1/s1
InChIKeyHFUXXVWKXROHRF-AVOGRCKQSA-N
MW541.76 g/mol
LogP3.64
Rot. Bonds9

About (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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

(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 (PubChem CID 23897297) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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.

Molecular Properties

Compound Name(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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
PubChem CID23897297
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Name(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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
SMILESCC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)CCC2(S3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C30H43N3O4S/c1-19(2)16-22(18-34)33-25(27(36)32-21-12-8-5-9-13-21)30-15-14-29(3,38-30)23(24(30)28(33)37)26(35)31-17-20-10-6-4-7-11-20/h4,6-7,10-11,19,21-25,34H,5,8-9,12-18H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24+,25?,29-,30?/m1/s1
InChIKeyHFUXXVWKXROHRF-AVOGRCKQSA-N
XLogP3.64
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 with MolForge

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Related Compounds

(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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 23897003
(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925214
(5S,6S,7R)-2-N,6-N-dibenzyl-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 23869435
(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869139
(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896991
(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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783440
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953115
(5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755082
(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)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981108
(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924673

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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?
The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 23897297) is (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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.
What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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?
The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 is CC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(C)CCC2(S3)C1C(=O)NC1CCCCC1.
What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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?
The InChIKey is HFUXXVWKXROHRF-AVOGRCKQSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-19(2)16-22(18-34)33-25(27(36)32-21-12-8-5-9-13-21)30-15-14-29(3,38-30)23(24(30)28(33)37)26(35)31-17-20-10-6-4-7-11-20/h4,6-7,10-11,19,21-25,34H,5,8-9,12-18H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24+,25?,29-,30?/m1/s1.
What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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?
(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 has a molecular weight of 541.76 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 is sourced from PubChem (CID 23897297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).