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

C15H24N4O3S — CID 12052379

IUPACmethyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)Nc1nc(C)ns1
InChIInChI=1S/C15H24N4O3S/c1-9(2)8-11(17-15-16-10(3)18-23-15)13(20)19-7-5-6-12(19)14(21)22-4/h9,11-12H,5-8H2,1-4H3,(H,16,17,18)/t11-,12-/m0/s1
InChIKeyHEPHYWLQIJNNFX-RYUDHWBXSA-N
MW340.45 g/mol
LogP1.84
Rot. Bonds6

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

methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 12052379) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID12052379
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Namemethyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)Nc1nc(C)ns1
InChIInChI=1S/C15H24N4O3S/c1-9(2)8-11(17-15-16-10(3)18-23-15)13(20)19-7-5-6-12(19)14(21)22-4/h9,11-12H,5-8H2,1-4H3,(H,16,17,18)/t11-,12-/m0/s1
InChIKeyHEPHYWLQIJNNFX-RYUDHWBXSA-N
XLogP1.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.84
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-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate (CID 12052379) is methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-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-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)Nc1nc(C)ns1.
What is the InChIKey of methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HEPHYWLQIJNNFX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-9(2)8-11(17-15-16-10(3)18-23-15)13(20)19-7-5-6-12(19)14(21)22-4/h9,11-12H,5-8H2,1-4H3,(H,16,17,18)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-4-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 1.84, 6 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-methyl-1,2,4-thiadiazol-5-yl)amino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 12052379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).