[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate

C27H41N3O4S3 — CID 90680749

IUPAC[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate
SMILESCCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2csc(C)n2)=N1)C(C)C
InChIInChI=1S/C27H41N3O4S3/c1-6-7-8-9-11-14-22(31)35-16-13-10-12-15-34-25(32)23(19(2)3)29-26(33)27(5)18-37-24(30-27)21-17-36-20(4)28-21/h10,12,17,19,23H,6-9,11,13-16,18H2,1-5H3,(H,29,33)/b12-10+/t23-,27-/m0/s1
InChIKeyHUOAYHKPKMCJMJ-UKDPGZEGSA-N
MW567.84 g/mol
LogP5.95
Rot. Bonds16

About [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate

[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate (PubChem CID 90680749) has the molecular formula C27H41N3O4S3 and a molecular weight of 567.84 g/mol. Its IUPAC name is [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Name[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate
PubChem CID90680749
Molecular FormulaC27H41N3O4S3
Molecular Weight567.84 g/mol
Exact Mass567.23
IUPAC Name[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate
SMILESCCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2csc(C)n2)=N1)C(C)C
InChIInChI=1S/C27H41N3O4S3/c1-6-7-8-9-11-14-22(31)35-16-13-10-12-15-34-25(32)23(19(2)3)29-26(33)27(5)18-37-24(30-27)21-17-36-20(4)28-21/h10,12,17,19,23H,6-9,11,13-16,18H2,1-5H3,(H,29,33)/b12-10+/t23-,27-/m0/s1
InChIKeyHUOAYHKPKMCJMJ-UKDPGZEGSA-N
XLogP5.95
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate?
The IUPAC name of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate (CID 90680749) is [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate?
The canonical SMILES for [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate is CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)[C@]1(C)CSC(c2csc(C)n2)=N1)C(C)C.
What is the InChIKey of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate?
The InChIKey is HUOAYHKPKMCJMJ-UKDPGZEGSA-N. The full InChI is InChI=1S/C27H41N3O4S3/c1-6-7-8-9-11-14-22(31)35-16-13-10-12-15-34-25(32)23(19(2)3)29-26(33)27(5)18-37-24(30-27)21-17-36-20(4)28-21/h10,12,17,19,23H,6-9,11,13-16,18H2,1-5H3,(H,29,33)/b12-10+/t23-,27-/m0/s1.
What are the key properties of [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate?
[(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate has a molecular weight of 567.84 g/mol, XLogP of 5.95, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-octanoylsulfanylpent-2-enyl] (2S)-3-methyl-2-[[(4R)-4-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5H-1,3-thiazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 90680749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).