but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H36N2O5S — CID 23728353

IUPACbut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C24H36N2O5S/c1-5-8-15-31-23(30)18-17-10-11-24(32-17)19(18)21(28)26(13-14-27)20(24)22(29)25(12-7-3)16(4)9-6-2/h5,7,16-20,27H,1,3,6,8-15H2,2,4H3/t16?,17-,18+,19-,20?,24?/m0/s1
InChIKeyXWVPXQATOIDSMF-REXZRALJSA-N
MW464.63 g/mol
LogP2.39
Rot. Bonds12

About but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23728353) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23728353
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Namebut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C24H36N2O5S/c1-5-8-15-31-23(30)18-17-10-11-24(32-17)19(18)21(28)26(13-14-27)20(24)22(29)25(12-7-3)16(4)9-6-2/h5,7,16-20,27H,1,3,6,8-15H2,2,4H3/t16?,17-,18+,19-,20?,24?/m0/s1
InChIKeyXWVPXQATOIDSMF-REXZRALJSA-N
XLogP2.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23728353) is but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCO)C(=O)[C@H]13.
What is the InChIKey of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is XWVPXQATOIDSMF-REXZRALJSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-5-8-15-31-23(30)18-17-10-11-24(32-17)19(18)21(28)26(13-14-27)20(24)22(29)25(12-7-3)16(4)9-6-2/h5,7,16-20,27H,1,3,6,8-15H2,2,4H3/t16?,17-,18+,19-,20?,24?/m0/s1.
What are the key properties of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 2.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23728353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).