(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

C20H33N3O4S — CID 25079500

IUPAC(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
SMILESCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCCC)[C@@H]3CCC12S3
InChIInChI=1S/C20H33N3O4S/c1-3-5-10-22-18(26)16-20-8-7-13(28-20)14(17(25)21-9-4-2)15(20)19(27)23(16)11-6-12-24/h13-16,24H,3-12H2,1-2H3,(H,21,25)(H,22,26)/t13-,14+,15-,16?,20?/m0/s1
InChIKeyXETCQVVIGCACDY-STKAUHGPSA-N
MW411.57 g/mol
LogP0.90
Rot. Bonds10

About (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

(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 (PubChem CID 25079500) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25079500
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name(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
SMILESCCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCCC)[C@@H]3CCC12S3
InChIInChI=1S/C20H33N3O4S/c1-3-5-10-22-18(26)16-20-8-7-13(28-20)14(17(25)21-9-4-2)15(20)19(27)23(16)11-6-12-24/h13-16,24H,3-12H2,1-2H3,(H,21,25)(H,22,26)/t13-,14+,15-,16?,20?/m0/s1
InChIKeyXETCQVVIGCACDY-STKAUHGPSA-N
XLogP0.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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,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)-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,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,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
(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,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)-6-N-benzyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925114
(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
(5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCNC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCCC)[C@@H]3CCC12S3.
What is the InChIKey of (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?
The InChIKey is XETCQVVIGCACDY-STKAUHGPSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-3-5-10-22-18(26)16-20-8-7-13(28-20)14(17(25)21-9-4-2)15(20)19(27)23(16)11-6-12-24/h13-16,24H,3-12H2,1-2H3,(H,21,25)(H,22,26)/t13-,14+,15-,16?,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.57 g/mol, XLogP of 0.90, 10 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-butyl-3-(3-hydroxypropyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25079500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).