[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate

C28H28N6O7S3 — CID 146189741

IUPAC[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@](O)(OC(C)=O)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C28H28N6O7S3/c1-17(35)40-23(19-9-5-3-6-10-19)24(37)29-26-33-31-21(43-26)13-15-42-16-14-22-32-34-27(44-22)30-25(38)28(39,41-18(2)36)20-11-7-4-8-12-20/h3-12,23,39H,13-16H2,1-2H3,(H,29,33,37)(H,30,34,38)/t23-,28+/m0/s1
InChIKeyHOQSSIRHCKYXRC-NEKDWFFYSA-N
MW656.77 g/mol
LogP3.50
Rot. Bonds14

About [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 146189741) has the molecular formula C28H28N6O7S3 and a molecular weight of 656.77 g/mol. Its IUPAC name is [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate
PubChem CID146189741
Molecular FormulaC28H28N6O7S3
Molecular Weight656.77 g/mol
Exact Mass656.12
IUPAC Name[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@](O)(OC(C)=O)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C28H28N6O7S3/c1-17(35)40-23(19-9-5-3-6-10-19)24(37)29-26-33-31-21(43-26)13-15-42-16-14-22-32-34-27(44-22)30-25(38)28(39,41-18(2)36)20-11-7-4-8-12-20/h3-12,23,39H,13-16H2,1-2H3,(H,29,33,37)(H,30,34,38)/t23-,28+/m0/s1
InChIKeyHOQSSIRHCKYXRC-NEKDWFFYSA-N
XLogP3.50
TPSA182.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate with MolForge

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Related Compounds

[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane
CID 74982438
[2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate
CID 123347747
3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 74982520
(2R)-2-methoxy-N-[5-[4-[5-[(2-methoxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 134302619
[2-[[5-[4-[5-[(2-acetyloxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;5-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-amine;(2-chloro-2-oxo-1-phenylethyl) acetate;2-hydroxy-N-[5-[4-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 157335709
3-methoxy-N-[5-[2-[2-[5-[(3-methoxy-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-(6-methylcyclohexa-2,4-dien-1-yl)propanamide
CID 123928031
2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 74982466
[(1S)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl] acetate
CID 763099
2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 90165486
2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 74982501
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate (CID 146189741) is [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)[C@](O)(OC(C)=O)c3ccccc3)s2)s1)c1ccccc1.
What is the InChIKey of [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is HOQSSIRHCKYXRC-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H28N6O7S3/c1-17(35)40-23(19-9-5-3-6-10-19)24(37)29-26-33-31-21(43-26)13-15-42-16-14-22-32-34-27(44-22)30-25(38)28(39,41-18(2)36)20-11-7-4-8-12-20/h3-12,23,39H,13-16H2,1-2H3,(H,29,33,37)(H,30,34,38)/t23-,28+/m0/s1.
What are the key properties of [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 656.77 g/mol, XLogP of 3.50, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[5-[2-[2-[5-[[(2R)-2-acetyloxy-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 146189741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).