methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate

C20H26N4O3S — CID 12052378

IUPACmethyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C20H26N4O3S/c1-13(2)12-15(18(25)24-11-7-10-16(24)19(26)27-3)21-20-22-17(23-28-20)14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1
InChIKeyFNLWMXZPBDBPPT-HOTGVXAUSA-N
MW402.52 g/mol
LogP3.20
Rot. Bonds7

About methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 12052378) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID12052378
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C20H26N4O3S/c1-13(2)12-15(18(25)24-11-7-10-16(24)19(26)27-3)21-20-22-17(23-28-20)14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1
InChIKeyFNLWMXZPBDBPPT-HOTGVXAUSA-N
XLogP3.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate (CID 12052378) is methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FNLWMXZPBDBPPT-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(2)12-15(18(25)24-11-7-10-16(24)19(26)27-3)21-20-22-17(23-28-20)14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,21,22,23)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-4-methyl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 12052378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).