(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide

C26H37N5O4 — CID 174250728

IUPAC(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C26H37N5O4/c1-7-31-20(12-13-28-31)18-10-11-19(22(15-18)35-6)16-27-24(33)21-9-8-14-30(21)25(34)23(26(3,4)5)29-17(2)32/h10-13,15,21,23H,7-9,14,16H2,1-6H3,(H,27,33)(H,29,32)/t21-,23+/m0/s1
InChIKeyRFHZYJOZNWHCFF-JTHBVZDNSA-N
MW483.61 g/mol
LogP2.74
Rot. Bonds8

About (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 174250728) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID174250728
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)c(OC)c1
InChIInChI=1S/C26H37N5O4/c1-7-31-20(12-13-28-31)18-10-11-19(22(15-18)35-6)16-27-24(33)21-9-8-14-30(21)25(34)23(26(3,4)5)29-17(2)32/h10-13,15,21,23H,7-9,14,16H2,1-6H3,(H,27,33)(H,29,32)/t21-,23+/m0/s1
InChIKeyRFHZYJOZNWHCFF-JTHBVZDNSA-N
XLogP2.74
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
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)-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
(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
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide
CID 177202004
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176948322
tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166459719
(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-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170583726
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 158035818

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide (CID 174250728) is (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)c(OC)c1.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RFHZYJOZNWHCFF-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-7-31-20(12-13-28-31)18-10-11-19(22(15-18)35-6)16-27-24(33)21-9-8-14-30(21)25(34)23(26(3,4)5)29-17(2)32/h10-13,15,21,23H,7-9,14,16H2,1-6H3,(H,27,33)(H,29,32)/t21-,23+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 483.61 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174250728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).