(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C29H37N5O4S — CID 177318188

IUPAC(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIInChI=1S/C29H37N5O4S/c1-6-38-22-14-19(23-18(2)32-17-39-23)9-10-20(22)15-31-25(35)21-8-7-13-34(21)26(36)24(28(3,4)5)33-27(37)29(16-30)11-12-29/h9-10,14,17,21,24H,6-8,11-13,15H2,1-5H3,(H,31,35)(H,33,37)/t21-,24+/m0/s1
InChIKeyDTHQOAKLTGNWLI-XUZZJYLKSA-N
MW551.71 g/mol
LogP3.96
Rot. Bonds9

About (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 177318188) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID177318188
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIInChI=1S/C29H37N5O4S/c1-6-38-22-14-19(23-18(2)32-17-39-23)9-10-20(22)15-31-25(35)21-8-7-13-34(21)26(36)24(28(3,4)5)33-27(37)29(16-30)11-12-29/h9-10,14,17,21,24H,6-8,11-13,15H2,1-5H3,(H,31,35)(H,33,37)/t21-,24+/m0/s1
InChIKeyDTHQOAKLTGNWLI-XUZZJYLKSA-N
XLogP3.96
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139483035
(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174313206
(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166753133
1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155178150
(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 153380075
1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156836834
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-(1-hydroxy-2-methylpropan-2-yl)oxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142452653
N-[[2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 167519948
(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-[2-[2-[2-[[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(1-isocyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 161054197
tert-butyl 3-[2-[2-[[[(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]-2-methylpropoxy]-3-methylbutanoate
CID 142452666
[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
(2R,3S,4S)-1-[2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139415199

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 177318188) is (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is DTHQOAKLTGNWLI-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-6-38-22-14-19(23-18(2)32-17-39-23)9-10-20(22)15-31-25(35)21-8-7-13-34(21)26(36)24(28(3,4)5)33-27(37)29(16-30)11-12-29/h9-10,14,17,21,24H,6-8,11-13,15H2,1-5H3,(H,31,35)(H,33,37)/t21-,24+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-ethoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177318188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).