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

C72H74N10O8S2 — CID 157124406

IUPAC(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(C)sc2-c2ccc(NC(=O)[C@@H]3CCCN3C(C)=O)cc2)cc1.Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)s1
InChIInChI=1S/C42H41N5O4S.C30H33N5O4S/c1-28-43-39(31-16-20-33(21-17-31)44-41(50)35-14-8-24-46(35)37(48)26-29-10-4-2-5-11-29)40(52-28)32-18-22-34(23-19-32)45-42(51)36-15-9-25-47(36)38(49)27-30-12-6-3-7-13-30;1-18-31-27(21-8-12-23(13-9-21)32-29(38)25-6-4-16-34(25)19(2)36)28(40-18)22-10-14-24(15-11-22)33-30(39)26-7-5-17-35(26)20(3)37/h2-7,10-13,16-23,35-36H,8-9,14-15,24-27H2,1H3,(H,44,50)(H,45,51);8-15,25-26H,4-7,16-17H2,1-3H3,(H,32,38)(H,33,39)/t35-,36-;25-,26-/m00/s1
InChIKeyAIISOWNYXBYTML-IISONXIGSA-N
MW1271.58 g/mol
LogP11.81
Rot. Bonds16

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

(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 157124406) has the molecular formula C72H74N10O8S2 and a molecular weight of 1271.58 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID157124406
Molecular FormulaC72H74N10O8S2
Molecular Weight1271.58 g/mol
Exact Mass1270.51
IUPAC Name(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(C)sc2-c2ccc(NC(=O)[C@@H]3CCCN3C(C)=O)cc2)cc1.Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)s1
InChIInChI=1S/C42H41N5O4S.C30H33N5O4S/c1-28-43-39(31-16-20-33(21-17-31)44-41(50)35-14-8-24-46(35)37(48)26-29-10-4-2-5-11-29)40(52-28)32-18-22-34(23-19-32)45-42(51)36-15-9-25-47(36)38(49)27-30-12-6-3-7-13-30;1-18-31-27(21-8-12-23(13-9-21)32-29(38)25-6-4-16-34(25)19(2)36)28(40-18)22-10-14-24(15-11-22)33-30(39)26-7-5-17-35(26)20(3)37/h2-7,10-13,16-23,35-36H,8-9,14-15,24-27H2,1H3,(H,44,50)(H,45,51);8-15,25-26H,4-7,16-17H2,1-3H3,(H,32,38)(H,33,39)/t35-,36-;25-,26-/m00/s1
InChIKeyAIISOWNYXBYTML-IISONXIGSA-N
XLogP11.81
TPSA223.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.58
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S)-N-(2-tert-butyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
CID 158161869
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
CID 158505530
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide
CID 158696000
(2S)-N-(5-tert-butyl-3-phenylthiophen-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]pyrrolidine-2-carboxamide;[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-hydroxy-methylsulfanium
CID 159331917
1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632548
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632667
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632926
N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 44632927
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]cyclohexane-1,4-dicarboxamide
CID 44633048
N,N'-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]hexanediamide
CID 44633163
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44633653
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44633797

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 157124406) is (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(C)sc2-c2ccc(NC(=O)[C@@H]3CCCN3C(C)=O)cc2)cc1.Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)s1.
What is the InChIKey of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is AIISOWNYXBYTML-IISONXIGSA-N. The full InChI is InChI=1S/C42H41N5O4S.C30H33N5O4S/c1-28-43-39(31-16-20-33(21-17-31)44-41(50)35-14-8-24-46(35)37(48)26-29-10-4-2-5-11-29)40(52-28)32-18-22-34(23-19-32)45-42(51)36-15-9-25-47(36)38(49)27-30-12-6-3-7-13-30;1-18-31-27(21-8-12-23(13-9-21)32-29(38)25-6-4-16-34(25)19(2)36)28(40-18)22-10-14-24(15-11-22)33-30(39)26-7-5-17-35(26)20(3)37/h2-7,10-13,16-23,35-36H,8-9,14-15,24-27H2,1H3,(H,44,50)(H,45,51);8-15,25-26H,4-7,16-17H2,1-3H3,(H,32,38)(H,33,39)/t35-,36-;25-,26-/m00/s1.
What are the key properties of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 1271.58 g/mol, XLogP of 11.81, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-2-methyl-1,3-thiazol-4-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-N-[4-[2-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157124406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).