(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H33N3O4 — CID 7633205

IUPAC(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)NC3CCCCC3)C(C)C)CC2=O)cc1
InChIInChI=1S/C23H33N3O4/c1-15(2)21(23(29)24-17-7-5-4-6-8-17)25-22(28)16-13-20(27)26(14-16)18-9-11-19(30-3)12-10-18/h9-12,15-17,21H,4-8,13-14H2,1-3H3,(H,24,29)(H,25,28)/t16-,21-/m0/s1
InChIKeyKZGUKQHHHUQLDA-KKSFZXQISA-N
MW415.53 g/mol
LogP2.64
Rot. Bonds7

About (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7633205) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID7633205
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)NC3CCCCC3)C(C)C)CC2=O)cc1
InChIInChI=1S/C23H33N3O4/c1-15(2)21(23(29)24-17-7-5-4-6-8-17)25-22(28)16-13-20(27)26(14-16)18-9-11-19(30-3)12-10-18/h9-12,15-17,21H,4-8,13-14H2,1-3H3,(H,24,29)(H,25,28)/t16-,21-/m0/s1
InChIKeyKZGUKQHHHUQLDA-KKSFZXQISA-N
XLogP2.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 7094115
(3S)-N-[(2S)-1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39312213
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41102116
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4871220
N-cyclopentyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 18525226
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46921272
(3S)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673163
4-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229943
(3R)-N-[(2S)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7095385
1-(4-methoxyphenyl)-N-(6-methylheptan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17309378
1-(4-methoxyphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 4714649
N-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4910901

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 7633205) is (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)N[C@H](C(=O)NC3CCCCC3)C(C)C)CC2=O)cc1.
What is the InChIKey of (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KZGUKQHHHUQLDA-KKSFZXQISA-N. The full InChI is InChI=1S/C23H33N3O4/c1-15(2)21(23(29)24-17-7-5-4-6-8-17)25-22(28)16-13-20(27)26(14-16)18-9-11-19(30-3)12-10-18/h9-12,15-17,21H,4-8,13-14H2,1-3H3,(H,24,29)(H,25,28)/t16-,21-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7633205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).