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

C29H37N3O4S — CID 23754012

IUPAC(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-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)Nc2ccc4ccccc4c2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
InChIInChI=1S/C29H37N3O4S/c1-4-14-30-26(34)23-22-12-13-29(37-22)24(23)28(36)32(21(16-33)17(3)5-2)25(29)27(35)31-20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15,17,21-25,33H,4-5,12-14,16H2,1-3H3,(H,30,34)(H,31,35)/t17-,21-,22-,23+,24-,25?,29?/m0/s1
InChIKeyGTDSTISMBFLZNI-QDUHEHTOSA-N
MW523.70 g/mol
LogP3.80
Rot. Bonds9

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

(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754012) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23754012
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-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)Nc2ccc4ccccc4c2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
InChIInChI=1S/C29H37N3O4S/c1-4-14-30-26(34)23-22-12-13-29(37-22)24(23)28(36)32(21(16-33)17(3)5-2)25(29)27(35)31-20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15,17,21-25,33H,4-5,12-14,16H2,1-3H3,(H,30,34)(H,31,35)/t17-,21-,22-,23+,24-,25?,29?/m0/s1
InChIKeyGTDSTISMBFLZNI-QDUHEHTOSA-N
XLogP3.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-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,7R)-2-N-(2-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925288
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953086
(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,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,6R,7S)-2-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869120
ethyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751697
ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838545
(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754304
(5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783801
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783261
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897202
(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091234

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754012) is (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-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)Nc2ccc4ccccc4c2)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is GTDSTISMBFLZNI-QDUHEHTOSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-4-14-30-26(34)23-22-12-13-29(37-22)24(23)28(36)32(21(16-33)17(3)5-2)25(29)27(35)31-20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15,17,21-25,33H,4-5,12-14,16H2,1-3H3,(H,30,34)(H,31,35)/t17-,21-,22-,23+,24-,25?,29?/m0/s1.
What are the key properties of (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 523.70 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).