(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C25H40N2O5S — CID 25075340

IUPAC(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C25H40N2O5S/c1-7-12-27(24(5,6)15-23(2,3)4)21(30)19-25-11-10-16(33-25)17(22(31)32)18(25)20(29)26(19)13-8-9-14-28/h7,16-19,28H,1,8-15H2,2-6H3,(H,31,32)/t16-,17+,18+,19?,25?/m1/s1
InChIKeyDZCIDZWOLDPZMY-DHMVEAENSA-N
MW480.67 g/mol
LogP3.16
Rot. Bonds10

About (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25075340) has the molecular formula C25H40N2O5S and a molecular weight of 480.67 g/mol. Its IUPAC name is (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID25075340
Molecular FormulaC25H40N2O5S
Molecular Weight480.67 g/mol
Exact Mass480.27
IUPAC Name(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C25H40N2O5S/c1-7-12-27(24(5,6)15-23(2,3)4)21(30)19-25-11-10-16(33-25)17(22(31)32)18(25)20(29)26(19)13-8-9-14-28/h7,16-19,28H,1,8-15H2,2-6H3,(H,31,32)/t16-,17+,18+,19?,25?/m1/s1
InChIKeyDZCIDZWOLDPZMY-DHMVEAENSA-N
XLogP3.16
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S,7R)-3-(3-hydroxypropyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25080519
(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25075309
prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082228
(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25086006
(5S,6R,7S)-3-(4-hydroxybutyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25082203
ethyl (5S,6S,7R)-3-(2-hydroxyethyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083687
(5S,6S,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25078960
(5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25082205
(5S,6R,7S)-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081691
ethyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089213
(5S,6S,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25076434
but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076806

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The IUPAC name of (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25075340) is (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.
What is the SMILES notation for (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The canonical SMILES for (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CCC12S3)C(C)(C)CC(C)(C)C.
What is the InChIKey of (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
The InChIKey is DZCIDZWOLDPZMY-DHMVEAENSA-N. The full InChI is InChI=1S/C25H40N2O5S/c1-7-12-27(24(5,6)15-23(2,3)4)21(30)19-25-11-10-16(33-25)17(22(31)32)18(25)20(29)26(19)13-8-9-14-28/h7,16-19,28H,1,8-15H2,2-6H3,(H,31,32)/t16-,17+,18+,19?,25?/m1/s1.
What are the key properties of (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?
(5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 480.67 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25075340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).