[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane

C37H54N8O6S4 — CID 158510911

IUPAC[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane
SMILESC.CC(C)[C@H](N)C(=O)OCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)[C@@H](N)C(C)C)c3ccccc3)s2)s1)c1ccccc1.S.S
InChIInChI=1S/C36H46N8O6S2.CH4.2H2S/c1-21(2)29(37)33(47)49-19-25(23-13-7-5-8-14-23)31(45)39-35-43-41-27(51-35)17-11-12-18-28-42-44-36(52-28)40-32(46)26(24-15-9-6-10-16-24)20-50-34(48)30(38)22(3)4;;;/h5-10,13-16,21-22,25-26,29-30H,11-12,17-20,37-38H2,1-4H3,(H,39,43,45)(H,40,44,46);1H4;2*1H2/t25?,26?,29-,30-;;;/m0.../s1
InChIKeyHLARBAXJNFEAPG-QLGHFBRYSA-N
MW835.16 g/mol
LogP5.31
Rot. Bonds19

About [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane

[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane (PubChem CID 158510911) has the molecular formula C37H54N8O6S4 and a molecular weight of 835.16 g/mol. Its IUPAC name is [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane.

Molecular Properties

Compound Name[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane
PubChem CID158510911
Molecular FormulaC37H54N8O6S4
Molecular Weight835.16 g/mol
Exact Mass834.30
IUPAC Name[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane
SMILESC.CC(C)[C@H](N)C(=O)OCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)[C@@H](N)C(C)C)c3ccccc3)s2)s1)c1ccccc1.S.S
InChIInChI=1S/C36H46N8O6S2.CH4.2H2S/c1-21(2)29(37)33(47)49-19-25(23-13-7-5-8-14-23)31(45)39-35-43-41-27(51-35)17-11-12-18-28-42-44-36(52-28)40-32(46)26(24-15-9-6-10-16-24)20-50-34(48)30(38)22(3)4;;;/h5-10,13-16,21-22,25-26,29-30H,11-12,17-20,37-38H2,1-4H3,(H,39,43,45)(H,40,44,46);1H4;2*1H2/t25?,26?,29-,30-;;;/m0.../s1
InChIKeyHLARBAXJNFEAPG-QLGHFBRYSA-N
XLogP5.31
TPSA214.40 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.16
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[5-[4-[5-[[3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146174604
(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-amino-N-[5-[4-[5-(2-amino-2-phenylacetyl)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123326629
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,2-diphenylacetamide
CID 5040744
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 2972072
[3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate
CID 74982548
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
(2S)-3-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide
CID 129199722
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 103807918
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 3430274
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
benzyl N-[(2S)-3-methyl-1-oxo-1-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]carbamate
CID 55944795

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane?
The IUPAC name of [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane (CID 158510911) is [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane.
What is the SMILES notation for [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane?
The canonical SMILES for [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane is C.CC(C)[C@H](N)C(=O)OCC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)[C@@H](N)C(C)C)c3ccccc3)s2)s1)c1ccccc1.S.S.
What is the InChIKey of [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane?
The InChIKey is HLARBAXJNFEAPG-QLGHFBRYSA-N. The full InChI is InChI=1S/C36H46N8O6S2.CH4.2H2S/c1-21(2)29(37)33(47)49-19-25(23-13-7-5-8-14-23)31(45)39-35-43-41-27(51-35)17-11-12-18-28-42-44-36(52-28)40-32(46)26(24-15-9-6-10-16-24)20-50-34(48)30(38)22(3)4;;;/h5-10,13-16,21-22,25-26,29-30H,11-12,17-20,37-38H2,1-4H3,(H,39,43,45)(H,40,44,46);1H4;2*1H2/t25?,26?,29-,30-;;;/m0.../s1.
What are the key properties of [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane?
[3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane has a molecular weight of 835.16 g/mol, XLogP of 5.31, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[4-[5-[[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-phenylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropyl] (2S)-2-amino-3-methylbutanoate;methane;sulfane is sourced from PubChem (CID 158510911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).