(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide

C28H37N3O3S — CID 160781433

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cscc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H37N3O3S/c1-3-19(2)26(32)30-25(21-13-8-5-9-14-21)28(34)31-16-10-15-24(31)27(33)29-23-18-35-17-22(23)20-11-6-4-7-12-20/h4,6-7,11-12,17-19,21,24-25H,3,5,8-10,13-16H2,1-2H3,(H,29,33)(H,30,32)/t19-,24+,25+/m1/s1
InChIKeyQDVGRPLDJXZUON-NGXZDTIWSA-N
MW495.69 g/mol
LogP5.46
Rot. Bonds8

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide (PubChem CID 160781433) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
PubChem CID160781433
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cscc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H37N3O3S/c1-3-19(2)26(32)30-25(21-13-8-5-9-14-21)28(34)31-16-10-15-24(31)27(33)29-23-18-35-17-22(23)20-11-6-4-7-12-20/h4,6-7,11-12,17-19,21,24-25H,3,5,8-10,13-16H2,1-2H3,(H,29,33)(H,30,32)/t19-,24+,25+/m1/s1
InChIKeyQDVGRPLDJXZUON-NGXZDTIWSA-N
XLogP5.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 157174429
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 158161871
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 159159531
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 89100788
(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 143938670
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 143938656
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911897

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide (CID 160781433) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cscc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is QDVGRPLDJXZUON-NGXZDTIWSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-3-19(2)26(32)30-25(21-13-8-5-9-14-21)28(34)31-16-10-15-24(31)27(33)29-23-18-35-17-22(23)20-11-6-4-7-12-20/h4,6-7,11-12,17-19,21,24-25H,3,5,8-10,13-16H2,1-2H3,(H,29,33)(H,30,32)/t19-,24+,25+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160781433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).