(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C34H44N6O3S — CID 58911879

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCC(C)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C34H44N6O3S/c1-23(25-13-6-3-7-14-25)20-21-35-24(2)31(41)36-30(27-17-10-5-11-18-27)34(43)40-22-12-19-28(40)32(42)37-33-29(38-39-44-33)26-15-8-4-9-16-26/h3-4,6-9,13-16,23-24,27-28,30,35H,5,10-12,17-22H2,1-2H3,(H,36,41)(H,37,42)/t23?,24?,28-,30-/m0/s1
InChIKeyWKPJKDSZUOXFTK-SYFQUZJUSA-N
MW616.83 g/mol
LogP5.37
Rot. Bonds12

About (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911879) has the molecular formula C34H44N6O3S and a molecular weight of 616.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID58911879
Molecular FormulaC34H44N6O3S
Molecular Weight616.83 g/mol
Exact Mass616.32
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(NCCC(C)c1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C34H44N6O3S/c1-23(25-13-6-3-7-14-25)20-21-35-24(2)31(41)36-30(27-17-10-5-11-18-27)34(43)40-22-12-19-28(40)32(42)37-33-29(38-39-44-33)26-15-8-4-9-16-26/h3-4,6-9,13-16,23-24,27-28,30,35H,5,10-12,17-22H2,1-2H3,(H,36,41)(H,37,42)/t23?,24?,28-,30-/m0/s1
InChIKeyWKPJKDSZUOXFTK-SYFQUZJUSA-N
XLogP5.37
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911879) is (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(NCCC(C)c1ccccc1)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-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is WKPJKDSZUOXFTK-SYFQUZJUSA-N. The full InChI is InChI=1S/C34H44N6O3S/c1-23(25-13-6-3-7-14-25)20-21-35-24(2)31(41)36-30(27-17-10-5-11-18-27)34(43)40-22-12-19-28(40)32(42)37-33-29(38-39-44-33)26-15-8-4-9-16-26/h3-4,6-9,13-16,23-24,27-28,30,35H,5,10-12,17-22H2,1-2H3,(H,36,41)(H,37,42)/t23?,24?,28-,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).