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

C29H32N2O5S — CID 23979231

IUPACbut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-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)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C29H32N2O5S/c1-3-5-17-36-28(35)23-22-12-13-29(37-22)24(23)26(33)31(15-16-32)25(29)27(34)30(14-4-2)21-11-10-19-8-6-7-9-20(19)18-21/h3-4,6-11,18,22-25,32H,1-2,5,12-17H2/t22-,23+,24-,25?,29?/m0/s1
InChIKeyIXXQSLMNWWCDNE-CRLPVRABSA-N
MW520.65 g/mol
LogP3.56
Rot. Bonds10

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

but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979231) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23979231
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Namebut-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-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)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C29H32N2O5S/c1-3-5-17-36-28(35)23-22-12-13-29(37-22)24(23)26(33)31(15-16-32)25(29)27(34)30(14-4-2)21-11-10-19-8-6-7-9-20(19)18-21/h3-4,6-11,18,22-25,32H,1-2,5,12-17H2/t22-,23+,24-,25?,29?/m0/s1
InChIKeyIXXQSLMNWWCDNE-CRLPVRABSA-N
XLogP3.56
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.56
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 but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-3-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951398
hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979232
but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979496
but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923507
(5S,6S,7R)-6-N-benzyl-3-(4-hydroxybutyl)-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 23953259
pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810697
but-3-enyl (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810949
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-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 23952923
hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979399
but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951621
hex-5-enyl (5S,6S,7R)-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810716
hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781866

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-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)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979231) is but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-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)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-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)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-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)c2ccc4ccccc4c2)N(CCO)C(=O)[C@H]13.
What is the InChIKey of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is IXXQSLMNWWCDNE-CRLPVRABSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-5-17-36-28(35)23-22-12-13-29(37-22)24(23)26(33)31(15-16-32)25(29)27(34)30(14-4-2)21-11-10-19-8-6-7-9-20(19)18-21/h3-4,6-11,18,22-25,32H,1-2,5,12-17H2/t22-,23+,24-,25?,29?/m0/s1.
What are the key properties of but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 520.65 g/mol, XLogP of 3.56, 10 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)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).