(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C21H28N6O4S — CID 58911805

IUPAC(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)O
InChIInChI=1S/C21H28N6O4S/c1-12(22-3)18(29)23-16(13(2)28)21(31)27-11-7-10-15(27)19(30)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,22,28H,7,10-11H2,1-3H3,(H,23,29)(H,24,30)/t12-,13-,15-,16-/m0/s1
InChIKeyLNNYFGWUMZKSIC-SDADXPQNSA-N
MW460.56 g/mol
LogP0.61
Rot. Bonds8

About (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911805) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911805
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)O
InChIInChI=1S/C21H28N6O4S/c1-12(22-3)18(29)23-16(13(2)28)21(31)27-11-7-10-15(27)19(30)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,22,28H,7,10-11H2,1-3H3,(H,23,29)(H,24,30)/t12-,13-,15-,16-/m0/s1
InChIKeyLNNYFGWUMZKSIC-SDADXPQNSA-N
XLogP0.61
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911805) is (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)[C@H](C)O.
What is the InChIKey of (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is LNNYFGWUMZKSIC-SDADXPQNSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-12(22-3)18(29)23-16(13(2)28)21(31)27-11-7-10-15(27)19(30)24-20-17(25-26-32-20)14-8-5-4-6-9-14/h4-6,8-9,12-13,15-16,22,28H,7,10-11H2,1-3H3,(H,23,29)(H,24,30)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).