pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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

C30H48N2O5S — CID 25091142

IUPACpent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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
SMILESC=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C30H48N2O5S/c1-9-11-12-17-37-27(36)22-21-18-20(3)30(38-21)23(22)25(34)31(15-13-16-33)24(30)26(35)32(14-10-2)29(7,8)19-28(4,5)6/h9-10,20-24,33H,1-2,11-19H2,3-8H3/t20?,21-,22+,23-,24?,30?/m0/s1
InChIKeyPFONZEXCQNYCMC-ZENQQAMGSA-N
MW548.79 g/mol
LogP4.44
Rot. Bonds13

About pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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

pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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 (PubChem CID 25091142) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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.

Molecular Properties

Compound Namepent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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
PubChem CID25091142
Molecular FormulaC30H48N2O5S
Molecular Weight548.79 g/mol
Exact Mass548.33
IUPAC Namepent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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
SMILESC=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N(CCCO)C(=O)[C@H]13
InChIInChI=1S/C30H48N2O5S/c1-9-11-12-17-37-27(36)22-21-18-20(3)30(38-21)23(22)25(34)31(15-13-16-33)24(30)26(35)32(14-10-2)29(7,8)19-28(4,5)6/h9-10,20-24,33H,1-2,11-19H2,3-8H3/t20?,21-,22+,23-,24?,30?/m0/s1
InChIKeyPFONZEXCQNYCMC-ZENQQAMGSA-N
XLogP4.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.79
LogP ≤ 54.44
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'}

Analyze pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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 with MolForge

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Related Compounds

hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 25086015
pent-4-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089856
prop-2-enyl (5S,6S,7R)-3-(6-hydroxyhexyl)-9-methyl-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 25092070
pent-4-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087381
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-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 25075228
hex-5-enyl (5S,6R,7S)-2-[tert-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 25075354
pent-4-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-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 25075366
pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-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 25090116
pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25081606
prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083316
(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25086173
but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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 23951718

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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?
The IUPAC name of pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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 25091142) is pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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.
What is the SMILES notation for pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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?
The canonical SMILES for pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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 is C=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N(CCCO)C(=O)[C@H]13.
What is the InChIKey of pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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?
The InChIKey is PFONZEXCQNYCMC-ZENQQAMGSA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-9-11-12-17-37-27(36)22-21-18-20(3)30(38-21)23(22)25(34)31(15-13-16-33)24(30)26(35)32(14-10-2)29(7,8)19-28(4,5)6/h9-10,20-24,33H,1-2,11-19H2,3-8H3/t20?,21-,22+,23-,24?,30?/m0/s1.
What are the key properties of pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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?
pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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 has a molecular weight of 548.79 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-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 is sourced from PubChem (CID 25091142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).