(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C18H29N3O4S — CID 23840826

IUPAC(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)NC(C)(C)C)C23CC[C@]1(C)S3
InChIInChI=1S/C18H29N3O4S/c1-16(2,3)20-14(24)12-18-7-6-17(4,26-18)10(13(23)19-5)11(18)15(25)21(12)8-9-22/h10-12,22H,6-9H2,1-5H3,(H,19,23)(H,20,24)/t10-,11+,12?,17+,18?/m1/s1
InChIKeyBKJRSKBTNYKEFM-ZNUXJZFQSA-N
MW383.51 g/mol
LogP0.12
Rot. Bonds4

About (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840826) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23840826
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)NC(C)(C)C)C23CC[C@]1(C)S3
InChIInChI=1S/C18H29N3O4S/c1-16(2,3)20-14(24)12-18-7-6-17(4,26-18)10(13(23)19-5)11(18)15(25)21(12)8-9-22/h10-12,22H,6-9H2,1-5H3,(H,19,23)(H,20,24)/t10-,11+,12?,17+,18?/m1/s1
InChIKeyBKJRSKBTNYKEFM-ZNUXJZFQSA-N
XLogP0.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-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-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812372
(5S,6S,7R)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754385
(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812376
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783141
(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953225
(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
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925148
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841253
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754185
(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
(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925397
(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954413

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840826) is (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)NC(C)(C)C)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BKJRSKBTNYKEFM-ZNUXJZFQSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-16(2,3)20-14(24)12-18-7-6-17(4,26-18)10(13(23)19-5)11(18)15(25)21(12)8-9-22/h10-12,22H,6-9H2,1-5H3,(H,19,23)(H,20,24)/t10-,11+,12?,17+,18?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 383.51 g/mol, XLogP of 0.12, 4 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-tert-butyl-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).