methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate

C21H22N6O4S — CID 67715440

IUPACmethyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(N=C(N)N)cc2)o1
InChIInChI=1S/C21H22N6O4S/c1-30-19(29)16(11-13-5-3-2-4-6-13)25-17(28)12-32-21-27-26-18(31-21)14-7-9-15(10-8-14)24-20(22)23/h2-10,16H,11-12H2,1H3,(H,25,28)(H4,22,23,24)/t16-/m0/s1
InChIKeyANQAVTNDVQVPBM-INIZCTEOSA-N
MW454.51 g/mol
LogP1.63
Rot. Bonds9

About methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 67715440) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
PubChem CID67715440
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Namemethyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(N=C(N)N)cc2)o1
InChIInChI=1S/C21H22N6O4S/c1-30-19(29)16(11-13-5-3-2-4-6-13)25-17(28)12-32-21-27-26-18(31-21)14-7-9-15(10-8-14)24-20(22)23/h2-10,16H,11-12H2,1H3,(H,25,28)(H4,22,23,24)/t16-/m0/s1
InChIKeyANQAVTNDVQVPBM-INIZCTEOSA-N
XLogP1.63
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 22911664
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7805684
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40627760
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981808
methyl (2R,3R)-3-methyl-2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoate
CID 8581980
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7633247
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2192202

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate (CID 67715440) is methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(N=C(N)N)cc2)o1.
What is the InChIKey of methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is ANQAVTNDVQVPBM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-30-19(29)16(11-13-5-3-2-4-6-13)25-17(28)12-32-21-27-26-18(31-21)14-7-9-15(10-8-14)24-20(22)23/h2-10,16H,11-12H2,1H3,(H,25,28)(H4,22,23,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 454.51 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67715440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).