1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H42N6O4S — CID 159977378

IUPAC1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(CC(=O)Cc2cn(C(C)(C)C)nn2)C(C)(C)C)cc1
InChIInChI=1S/C31H42N6O4S/c1-19-27(42-18-33-19)21-10-8-20(9-11-21)15-32-28(40)26-14-24(39)17-36(26)29(41)25(30(2,3)4)13-23(38)12-22-16-37(35-34-22)31(5,6)7/h8-11,16,18,24-26,39H,12-15,17H2,1-7H3,(H,32,40)
InChIKeyOFIDPRIROAPFDT-UHFFFAOYSA-N
MW594.78 g/mol
LogP3.91
Rot. Bonds9

About 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159977378) has the molecular formula C31H42N6O4S and a molecular weight of 594.78 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID159977378
Molecular FormulaC31H42N6O4S
Molecular Weight594.78 g/mol
Exact Mass594.30
IUPAC Name1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(CC(=O)Cc2cn(C(C)(C)C)nn2)C(C)(C)C)cc1
InChIInChI=1S/C31H42N6O4S/c1-19-27(42-18-33-19)21-10-8-20(9-11-21)15-32-28(40)26-14-24(39)17-36(26)29(41)25(30(2,3)4)13-23(38)12-22-16-37(35-34-22)31(5,6)7/h8-11,16,18,24-26,39H,12-15,17H2,1-7H3,(H,32,40)
InChIKeyOFIDPRIROAPFDT-UHFFFAOYSA-N
XLogP3.91
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
CID 163791696
(14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid
CID 158381063
(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157375697
tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158840802
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582230
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159977378) is 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(CC(=O)Cc2cn(C(C)(C)C)nn2)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OFIDPRIROAPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4S/c1-19-27(42-18-33-19)21-10-8-20(9-11-21)15-32-28(40)26-14-24(39)17-36(26)29(41)25(30(2,3)4)13-23(38)12-22-16-37(35-34-22)31(5,6)7/h8-11,16,18,24-26,39H,12-15,17H2,1-7H3,(H,32,40).
What are the key properties of 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 594.78 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-(1-tert-butyltriazol-4-yl)-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159977378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).