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

C26H37N3O4S — CID 23783355

IUPAC(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C26H37N3O4S/c1-4-9-16(3)28-24(32)22-26-13-12-19(34-26)20(23(31)27-14-5-2)21(26)25(33)29(22)18(15-30)17-10-7-6-8-11-17/h6-8,10-11,16,18-22,30H,4-5,9,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16?,18-,19+,20-,21+,22?,26?/m1/s1
InChIKeyYYPSQZJISIBURE-ZUVUYQPRSA-N
MW487.67 g/mol
LogP2.64
Rot. Bonds10

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

(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783355) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-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]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23783355
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C26H37N3O4S/c1-4-9-16(3)28-24(32)22-26-13-12-19(34-26)20(23(31)27-14-5-2)21(26)25(33)29(22)18(15-30)17-10-7-6-8-11-17/h6-8,10-11,16,18-22,30H,4-5,9,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16?,18-,19+,20-,21+,22?,26?/m1/s1
InChIKeyYYPSQZJISIBURE-ZUVUYQPRSA-N
XLogP2.64
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6S,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953747
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869276
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754530
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841307
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952707
(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091246
(5S,6R,7S)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952801
(5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926212
(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980997
(5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869377
(5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981272
ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780859

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-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]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783355) is (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-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]-4-oxo-2-N-pentan-2-yl-6-N-propyl-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]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NC(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is YYPSQZJISIBURE-ZUVUYQPRSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-4-9-16(3)28-24(32)22-26-13-12-19(34-26)20(23(31)27-14-5-2)21(26)25(33)29(22)18(15-30)17-10-7-6-8-11-17/h6-8,10-11,16,18-22,30H,4-5,9,12-15H2,1-3H3,(H,27,31)(H,28,32)/t16?,18-,19+,20-,21+,22?,26?/m1/s1.
What are the key properties of (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 487.67 g/mol, XLogP of 2.64, 10 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]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).