(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C36H37N5O4S — CID 53302629

IUPAC(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C36H37N5O4S/c1-23-37-33(34(46-23)27-14-18-29(19-15-27)38-35(44)30-10-6-20-40(30)24(2)42)26-12-16-28(17-13-26)39-36(45)31-11-7-21-41(31)32(43)22-25-8-4-3-5-9-25/h3-5,8-9,12-19,30-31H,6-7,10-11,20-22H2,1-2H3,(H,38,44)(H,39,45)/t30-,31-/m0/s1
InChIKeyOQCPDQSVKMVDFC-CONSDPRKSA-N
MW635.79 g/mol
LogP5.91
Rot. Bonds8

About (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53302629) has the molecular formula C36H37N5O4S and a molecular weight of 635.79 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53302629
Molecular FormulaC36H37N5O4S
Molecular Weight635.79 g/mol
Exact Mass635.26
IUPAC Name(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C36H37N5O4S/c1-23-37-33(34(46-23)27-14-18-29(19-15-27)38-35(44)30-10-6-20-40(30)24(2)42)26-12-16-28(17-13-26)39-36(45)31-11-7-21-41(31)32(43)22-25-8-4-3-5-9-25/h3-5,8-9,12-19,30-31H,6-7,10-11,20-22H2,1-2H3,(H,38,44)(H,39,45)/t30-,31-/m0/s1
InChIKeyOQCPDQSVKMVDFC-CONSDPRKSA-N
XLogP5.91
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58533021
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
(2S)-1-acetyl-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 90752777
(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136523262
1-acetyl-N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 76815353
[(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate
CID 59266674
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53302629) is (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2sc(C)nc2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is OQCPDQSVKMVDFC-CONSDPRKSA-N. The full InChI is InChI=1S/C36H37N5O4S/c1-23-37-33(34(46-23)27-14-18-29(19-15-27)38-35(44)30-10-6-20-40(30)24(2)42)26-12-16-28(17-13-26)39-36(45)31-11-7-21-41(31)32(43)22-25-8-4-3-5-9-25/h3-5,8-9,12-19,30-31H,6-7,10-11,20-22H2,1-2H3,(H,38,44)(H,39,45)/t30-,31-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 635.79 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53302629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).