prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H40N2O5S — CID 23782001

IUPACprop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23S[C@@H]1CC3C
InChIInChI=1S/C30H40N2O5S/c1-4-15-31(20-22-13-9-8-10-14-22)28(35)26-30-21(3)19-23(38-30)24(29(36)37-18-5-2)25(30)27(34)32(26)16-11-6-7-12-17-33/h4-5,8-10,13-14,21,23-26,33H,1-2,6-7,11-12,15-20H2,3H3/t21?,23-,24+,25+,26?,30?/m1/s1
InChIKeyMBHWOACWPLMVRI-JDOCOGHDSA-N
MW540.73 g/mol
LogP3.82
Rot. Bonds14

About prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23782001) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23782001
Molecular FormulaC30H40N2O5S
Molecular Weight540.73 g/mol
Exact Mass540.27
IUPAC Nameprop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23S[C@@H]1CC3C
InChIInChI=1S/C30H40N2O5S/c1-4-15-31(20-22-13-9-8-10-14-22)28(35)26-30-21(3)19-23(38-30)24(29(36)37-18-5-2)25(30)27(34)32(26)16-11-6-7-12-17-33/h4-5,8-10,13-14,21,23-26,33H,1-2,6-7,11-12,15-20H2,3H3/t21?,23-,24+,25+,26?,30?/m1/s1
InChIKeyMBHWOACWPLMVRI-JDOCOGHDSA-N
XLogP3.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810962
(5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23781897
pent-4-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923854
(5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23951520
prop-2-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089832
(5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-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 23841831
prop-2-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839540
prop-2-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979612
prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091163
prop-2-enyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752819
(5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-9-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 23897601
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812749

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23782001) is prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)Cc3ccccc3)C23S[C@@H]1CC3C.
What is the InChIKey of prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is MBHWOACWPLMVRI-JDOCOGHDSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-4-15-31(20-22-13-9-8-10-14-22)28(35)26-30-21(3)19-23(38-30)24(29(36)37-18-5-2)25(30)27(34)32(26)16-11-6-7-12-17-33/h4-5,8-10,13-14,21,23-26,33H,1-2,6-7,11-12,15-20H2,3H3/t21?,23-,24+,25+,26?,30?/m1/s1.
What are the key properties of prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 3.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23782001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).