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

C35H50N2O5S — CID 25090116

IUPACpent-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
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C35H50N2O5S/c1-9-11-15-19-42-32(41)27-26-20-23(3)35(43-26)28(27)30(39)37(25(21-38)24-16-13-12-14-17-24)29(35)31(40)36(18-10-2)34(7,8)22-33(4,5)6/h9-10,12-14,16-17,23,25-29,38H,1-2,11,15,18-22H2,3-8H3/t23?,25-,26-,27+,28+,29?,35?/m1/s1
InChIKeyOMHYDMXALIWKST-FQKUCDQASA-N
MW610.86 g/mol
LogP5.80
Rot. Bonds13

About 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

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 (PubChem CID 25090116) has the molecular formula C35H50N2O5S and a molecular weight of 610.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepent-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
PubChem CID25090116
Molecular FormulaC35H50N2O5S
Molecular Weight610.86 g/mol
Exact Mass610.34
IUPAC Namepent-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
SMILESC=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C35H50N2O5S/c1-9-11-15-19-42-32(41)27-26-20-23(3)35(43-26)28(27)30(39)37(25(21-38)24-16-13-12-14-17-24)29(35)31(40)36(18-10-2)34(7,8)22-33(4,5)6/h9-10,12-14,16-17,23,25-29,38H,1-2,11,15,18-22H2,3-8H3/t23?,25-,26-,27+,28+,29?,35?/m1/s1
InChIKeyOMHYDMXALIWKST-FQKUCDQASA-N
XLogP5.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 55.80
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)-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 with MolForge

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Related Compounds

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
but-3-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 25087423
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091798
pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782013
but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23752953
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
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
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,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083858
hex-5-enyl (5S,6R,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088718
hex-5-enyl (5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088137
pent-4-enyl (5S,6R,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C.
What is the InChIKey of 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?
The InChIKey is OMHYDMXALIWKST-FQKUCDQASA-N. The full InChI is InChI=1S/C35H50N2O5S/c1-9-11-15-19-42-32(41)27-26-20-23(3)35(43-26)28(27)30(39)37(25(21-38)24-16-13-12-14-17-24)29(35)31(40)36(18-10-2)34(7,8)22-33(4,5)6/h9-10,12-14,16-17,23,25-29,38H,1-2,11,15,18-22H2,3-8H3/t23?,25-,26-,27+,28+,29?,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 610.86 g/mol, XLogP of 5.80, 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,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 is sourced from PubChem (CID 25090116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).