(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C26H36N6O4S — CID 58911770

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C26H36N6O4S/c1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18/h2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35)/t17?,20-,22-/m0/s1
InChIKeyPZGCYSGTVFGMMU-FYQYPFLCSA-N
MW528.68 g/mol
LogP2.17
Rot. Bonds10

About (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911770) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911770
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C26H36N6O4S/c1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18/h2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35)/t17?,20-,22-/m0/s1
InChIKeyPZGCYSGTVFGMMU-FYQYPFLCSA-N
XLogP2.17
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911770) is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is PZGCYSGTVFGMMU-FYQYPFLCSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18/h2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35)/t17?,20-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).