(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

C18H29N3O4S — CID 23812372

IUPAC(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
SMILESCCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)CCC12S3
InChIInChI=1S/C18H29N3O4S/c1-4-5-8-20-15(24)13-18-7-6-17(2,26-18)11(14(23)19-3)12(18)16(25)21(13)9-10-22/h11-13,22H,4-10H2,1-3H3,(H,19,23)(H,20,24)/t11-,12-,13?,17+,18?/m0/s1
InChIKeyKRXBYGFDHNEXPF-NRTCKMQQSA-N
MW383.51 g/mol
LogP0.12
Rot. Bonds7

About (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

(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 (PubChem CID 23812372) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23812372
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name(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
SMILESCCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)CCC12S3
InChIInChI=1S/C18H29N3O4S/c1-4-5-8-20-15(24)13-18-7-6-17(2,26-18)11(14(23)19-3)12(18)16(25)21(13)9-10-22/h11-13,22H,4-10H2,1-3H3,(H,19,23)(H,20,24)/t11-,12-,13?,17+,18?/m0/s1
InChIKeyKRXBYGFDHNEXPF-NRTCKMQQSA-N
XLogP0.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894667
(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897160
(5S,6R,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869233
(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)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897393
(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)-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-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925148
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866734
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCNC(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)CCC12S3.
What is the InChIKey of (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?
The InChIKey is KRXBYGFDHNEXPF-NRTCKMQQSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-4-5-8-20-15(24)13-18-7-6-17(2,26-18)11(14(23)19-3)12(18)16(25)21(13)9-10-22/h11-13,22H,4-10H2,1-3H3,(H,19,23)(H,20,24)/t11-,12-,13?,17+,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.51 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23812372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).