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

C19H31N3O4S — CID 25075471

IUPAC(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-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]2C(=O)N(CCCO)C(C(=O)NC(C)C)C23CC[C@H]1S3
InChIInChI=1S/C19H31N3O4S/c1-4-8-20-16(24)13-12-6-7-19(27-12)14(13)18(26)22(9-5-10-23)15(19)17(25)21-11(2)3/h11-15,23H,4-10H2,1-3H3,(H,20,24)(H,21,25)/t12-,13+,14+,15?,19?/m1/s1
InChIKeySOHCYBJPOQGOLJ-OOTKPJKESA-N
MW397.54 g/mol
LogP0.51
Rot. Bonds8

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

(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25075471) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25075471
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-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]2C(=O)N(CCCO)C(C(=O)NC(C)C)C23CC[C@H]1S3
InChIInChI=1S/C19H31N3O4S/c1-4-8-20-16(24)13-12-6-7-19(27-12)14(13)18(26)22(9-5-10-23)15(19)17(25)21-11(2)3/h11-15,23H,4-10H2,1-3H3,(H,20,24)(H,21,25)/t12-,13+,14+,15?,19?/m1/s1
InChIKeySOHCYBJPOQGOLJ-OOTKPJKESA-N
XLogP0.51
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-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-butyl-3-(3-hydroxypropyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25079500
(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,6S,7R)-2-N-tert-butyl-3-(5-hydroxypentyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080637
(5S,6R,7S)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081701
ethyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083697
(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091226
(5S,6R,7S)-2-N-benzyl-3-(6-hydroxyhexyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980944
(5S,6R,7S)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090185
(5S,6R,7S)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092117
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-(propan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078572
(5S,6R,7S)-3-(3-hydroxypropyl)-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952992
(5S,6S,7R)-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812570

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25075471) is (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-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,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-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]2C(=O)N(CCCO)C(C(=O)NC(C)C)C23CC[C@H]1S3.
What is the InChIKey of (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is SOHCYBJPOQGOLJ-OOTKPJKESA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-4-8-20-16(24)13-12-6-7-19(27-12)14(13)18(26)22(9-5-10-23)15(19)17(25)21-11(2)3/h11-15,23H,4-10H2,1-3H3,(H,20,24)(H,21,25)/t12-,13+,14+,15?,19?/m1/s1.
What are the key properties of (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 397.54 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-N-propan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25075471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).