(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide

C30H40N6O5S — CID 171525748

IUPAC(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC#N)C(C)(C)C)c(OC2CCNCC2)c1
InChIInChI=1S/C30H40N6O5S/c1-18-26(42-17-34-18)19-5-6-20(24(13-19)41-22-8-11-32-12-9-22)15-33-28(39)23-14-21(37)16-36(23)29(40)27(30(2,3)4)35-25(38)7-10-31/h5-6,13,17,21-23,27,32,37H,7-9,11-12,14-16H2,1-4H3,(H,33,39)(H,35,38)/t21-,23+,27-/m1/s1
InChIKeyIEQDRURIYQXFSD-MRCUYLHHSA-N
MW596.75 g/mol
LogP2.27
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171525748) has the molecular formula C30H40N6O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID171525748
Molecular FormulaC30H40N6O5S
Molecular Weight596.75 g/mol
Exact Mass596.28
IUPAC Name(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC#N)C(C)(C)C)c(OC2CCNCC2)c1
InChIInChI=1S/C30H40N6O5S/c1-18-26(42-17-34-18)19-5-6-20(24(13-19)41-22-8-11-32-12-9-22)15-33-28(39)23-14-21(37)16-36(23)29(40)27(30(2,3)4)35-25(38)7-10-31/h5-6,13,17,21-23,27,32,37H,7-9,11-12,14-16H2,1-4H3,(H,33,39)(H,35,38)/t21-,23+,27-/m1/s1
InChIKeyIEQDRURIYQXFSD-MRCUYLHHSA-N
XLogP2.27
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4R)-N-[[2-(azetidin-3-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166459015
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[2-[(2-methylpropan-2-yl)oxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166048393
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-(2-chloroethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175545828
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[2-[2-[2-[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 164753963
N-[[2-(3-chloropropoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 176826690
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(6-piperidin-4-yloxyhexanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155292749
[2-[[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
CID 164924829
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(5-piperidin-4-yloxypentanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292746
(2S,4R)-N-[[2-(7-bromoheptoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166024000
(2S,4R)-N-[[2-(11-bromoundecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170429728
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(2-piperidin-4-yloxyethoxy)propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292764
N-[[2-(14-bromotetradecoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 171604599

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide (CID 171525748) is (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC#N)C(C)(C)C)c(OC2CCNCC2)c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IEQDRURIYQXFSD-MRCUYLHHSA-N. The full InChI is InChI=1S/C30H40N6O5S/c1-18-26(42-17-34-18)19-5-6-20(24(13-19)41-22-8-11-32-12-9-22)15-33-28(39)23-14-21(37)16-36(23)29(40)27(30(2,3)4)35-25(38)7-10-31/h5-6,13,17,21-23,27,32,37H,7-9,11-12,14-16H2,1-4H3,(H,33,39)(H,35,38)/t21-,23+,27-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(2-cyanoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171525748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).