hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C36H53N3O5S — CID 23781978

IUPAChex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23S[C@@H]1CC3C
InChIInChI=1S/C36H53N3O5S/c1-8-13-14-15-21-44-35(43)30-29-22-25(7)36(45-29)31(30)33(41)39(28(23-40)24(6)10-3)32(36)34(42)38(20-9-2)27-18-16-26(17-19-27)37(11-4)12-5/h8-9,16-19,24-25,28-32,40H,1-2,10-15,20-23H2,3-7H3/t24-,25?,28-,29+,30-,31-,32?,36?/m0/s1
InChIKeyOWMULMMZMNMIKH-VYJYHKISSA-N
MW639.90 g/mol
LogP5.70
Rot. Bonds17

About hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781978) has the molecular formula C36H53N3O5S and a molecular weight of 639.90 g/mol. Its IUPAC name is hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23781978
Molecular FormulaC36H53N3O5S
Molecular Weight639.90 g/mol
Exact Mass639.37
IUPAC Namehex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23S[C@@H]1CC3C
InChIInChI=1S/C36H53N3O5S/c1-8-13-14-15-21-44-35(43)30-29-22-25(7)36(45-29)31(30)33(41)39(28(23-40)24(6)10-3)32(36)34(42)38(20-9-2)27-18-16-26(17-19-27)37(11-4)12-5/h8-9,16-19,24-25,28-32,40H,1-2,10-15,20-23H2,3-7H3/t24-,25?,28-,29+,30-,31-,32?,36?/m0/s1
InChIKeyOWMULMMZMNMIKH-VYJYHKISSA-N
XLogP5.70
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.90
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

pent-4-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923735
pent-4-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-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 23781884
but-3-enyl (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752783
pent-4-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781981
prop-2-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-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 23839672
but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-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 23839673
hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867782
pent-4-enyl (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25078731
(5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23839655
hex-5-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781125
but-3-enyl (5S,6R,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867781
ethyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838727

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781978) is hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23S[C@@H]1CC3C.
What is the InChIKey of hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is OWMULMMZMNMIKH-VYJYHKISSA-N. The full InChI is InChI=1S/C36H53N3O5S/c1-8-13-14-15-21-44-35(43)30-29-22-25(7)36(45-29)31(30)33(41)39(28(23-40)24(6)10-3)32(36)34(42)38(20-9-2)27-18-16-26(17-19-27)37(11-4)12-5/h8-9,16-19,24-25,28-32,40H,1-2,10-15,20-23H2,3-7H3/t24-,25?,28-,29+,30-,31-,32?,36?/m0/s1.
What are the key properties of hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 639.90 g/mol, XLogP of 5.70, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).