(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H33N3O4S — CID 23953506

IUPAC(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CC(C)C2(S3)C1C(=O)NCc1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-3-20(16-32)31-24(26(34)29-15-18-10-6-4-7-11-18)28-17(2)14-21(36-28)22(23(28)27(31)35)25(33)30-19-12-8-5-9-13-19/h4-13,17,20-24,32H,3,14-16H2,1-2H3,(H,29,34)(H,30,33)/t17?,20?,21-,22+,23-,24?,28?/m0/s1
InChIKeyDUWARYWAHCSLRP-KBAKHXHTSA-N
MW507.66 g/mol
LogP3.05
Rot. Bonds8

About (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953506) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23953506
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CC(C)C2(S3)C1C(=O)NCc1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-3-20(16-32)31-24(26(34)29-15-18-10-6-4-7-11-18)28-17(2)14-21(36-28)22(23(28)27(31)35)25(33)30-19-12-8-5-9-13-19/h4-13,17,20-24,32H,3,14-16H2,1-2H3,(H,29,34)(H,30,33)/t17?,20?,21-,22+,23-,24?,28?/m0/s1
InChIKeyDUWARYWAHCSLRP-KBAKHXHTSA-N
XLogP3.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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,6R,7S)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925524
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926054
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898069
(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897556
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953393
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981801
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981350
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953507
(5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869978
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981316
(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813150
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981809

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953506) is (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-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,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCC(CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CC(C)C2(S3)C1C(=O)NCc1ccccc1.
What is the InChIKey of (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DUWARYWAHCSLRP-KBAKHXHTSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-3-20(16-32)31-24(26(34)29-15-18-10-6-4-7-11-18)28-17(2)14-21(36-28)22(23(28)27(31)35)25(33)30-19-12-8-5-9-13-19/h4-13,17,20-24,32H,3,14-16H2,1-2H3,(H,29,34)(H,30,33)/t17?,20?,21-,22+,23-,24?,28?/m0/s1.
What are the key properties of (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).