N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide

C27H40N4O4 — CID 142365244

IUPACN-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)C(C)(C)C(C)C)C(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C27H40N4O4/c1-16(2)27(7,8)25(35)30-22(26(4,5)6)24(34)31-15-20(32)13-21(31)23(33)29-17(3)19-11-9-18(14-28)10-12-19/h9-12,16-17,20-22,32H,13,15H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyLZRSBBLZKKQSMG-UHFFFAOYSA-N
MW484.64 g/mol
LogP2.91
Rot. Bonds7

About N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 142365244) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID142365244
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)C(C)(C)C(C)C)C(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C27H40N4O4/c1-16(2)27(7,8)25(35)30-22(26(4,5)6)24(34)31-15-20(32)13-21(31)23(33)29-17(3)19-11-9-18(14-28)10-12-19/h9-12,16-17,20-22,32H,13,15H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyLZRSBBLZKKQSMG-UHFFFAOYSA-N
XLogP2.91
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329907
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976572
7-[[1-[(2S,4R)-2-[[(1R)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptanoic acid
CID 170329480
1-(2-formamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 153398612
1-[2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126671739
tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438691
tert-butyl N-[1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438687
(2R,4S)-1-[(2R)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 138534317
(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438464

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 142365244) is N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)C(C)(C)C(C)C)C(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is LZRSBBLZKKQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-16(2)27(7,8)25(35)30-22(26(4,5)6)24(34)31-15-20(32)13-21(31)23(33)29-17(3)19-11-9-18(14-28)10-12-19/h9-12,16-17,20-22,32H,13,15H2,1-8H3,(H,29,33)(H,30,35).
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 142365244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).