pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H42N2O5S — CID 23923589

IUPACpent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3
InChIInChI=1S/C31H42N2O5S/c1-7-9-10-17-38-30(37)24-23-14-15-31(39-23)25(24)28(35)33(22(18-34)19(3)4)27(31)29(36)32(16-8-2)26-20(5)12-11-13-21(26)6/h7-8,11-13,19,22-25,27,34H,1-2,9-10,14-18H2,3-6H3/t22-,23+,24-,25-,27?,31?/m0/s1
InChIKeyJAEZABYFQOQFSI-DZRVYYSZSA-N
MW554.75 g/mol
LogP4.44
Rot. Bonds12

About pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923589) has the molecular formula C31H42N2O5S and a molecular weight of 554.75 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namepent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23923589
Molecular FormulaC31H42N2O5S
Molecular Weight554.75 g/mol
Exact Mass554.28
IUPAC Namepent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3
InChIInChI=1S/C31H42N2O5S/c1-7-9-10-17-38-30(37)24-23-14-15-31(39-23)25(24)28(35)33(22(18-34)19(3)4)27(31)29(36)32(16-8-2)26-20(5)12-11-13-21(26)6/h7-8,11-13,19,22-25,27,34H,1-2,9-10,14-18H2,3-6H3/t22-,23+,24-,25-,27?,31?/m0/s1
InChIKeyJAEZABYFQOQFSI-DZRVYYSZSA-N
XLogP4.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
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,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

hex-5-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895508
hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923593
pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895463
pent-4-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752612
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23925347
but-3-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076445
hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867602
hex-5-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979499
hex-5-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088694
prop-2-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867598
but-3-enyl (5S,6R,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839219
hex-5-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781556

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923589) is pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@H]1S3.
What is the InChIKey of pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is JAEZABYFQOQFSI-DZRVYYSZSA-N. The full InChI is InChI=1S/C31H42N2O5S/c1-7-9-10-17-38-30(37)24-23-14-15-31(39-23)25(24)28(35)33(22(18-34)19(3)4)27(31)29(36)32(16-8-2)26-20(5)12-11-13-21(26)6/h7-8,11-13,19,22-25,27,34H,1-2,9-10,14-18H2,3-6H3/t22-,23+,24-,25-,27?,31?/m0/s1.
What are the key properties of pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 554.75 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).