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

C25H35N3O4S — CID 23925402

IUPAC(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3
InChIInChI=1S/C25H35N3O4S/c1-24(2,3)27-22(31)20-25-12-11-17(33-25)18(19(25)23(32)28(20)13-7-8-14-29)21(30)26-15-16-9-5-4-6-10-16/h4-6,9-10,17-20,29H,7-8,11-15H2,1-3H3,(H,26,30)(H,27,31)/t17-,18+,19+,20?,25?/m1/s1
InChIKeyATOYNQPRYGBCPO-RXVIIHFTSA-N
MW473.64 g/mol
LogP2.08
Rot. Bonds8

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

(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925402) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23925402
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3
InChIInChI=1S/C25H35N3O4S/c1-24(2,3)27-22(31)20-25-12-11-17(33-25)18(19(25)23(32)28(20)13-7-8-14-29)21(30)26-15-16-9-5-4-6-10-16/h4-6,9-10,17-20,29H,7-8,11-15H2,1-3H3,(H,26,30)(H,27,31)/t17-,18+,19+,20?,25?/m1/s1
InChIKeyATOYNQPRYGBCPO-RXVIIHFTSA-N
XLogP2.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.08
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,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,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)-6-N-benzyl-2-N-cyclohexyl-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952988
(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841184
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925098
(5S,6R,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980991
(5S,6S,7R)-6-N-benzyl-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925385
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869192
(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754376
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897242
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812667

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925402) is (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)(C)NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3CCC12S3.
What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is ATOYNQPRYGBCPO-RXVIIHFTSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-24(2,3)27-22(31)20-25-12-11-17(33-25)18(19(25)23(32)28(20)13-7-8-14-29)21(30)26-15-16-9-5-4-6-10-16/h4-6,9-10,17-20,29H,7-8,11-15H2,1-3H3,(H,26,30)(H,27,31)/t17-,18+,19+,20?,25?/m1/s1.
What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 473.64 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).