(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C27H38N4O2 — CID 54670374

IUPAC(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C(C)(C)C
InChIInChI=1S/C27H38N4O2/c1-19(28-5)25(32)29-24(27(2,3)4)26(33)31-17-11-16-23(31)20-12-10-15-22(18-20)30(6)21-13-8-7-9-14-21/h7-10,12-15,18-19,23-24,28H,11,16-17H2,1-6H3,(H,29,32)/t19-,23-,24+/m0/s1
InChIKeySGBOMSIAAVWEPH-WDJPJFJCSA-N
MW450.63 g/mol
LogP4.26
Rot. Bonds7

About (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 54670374) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID54670374
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C(C)(C)C
InChIInChI=1S/C27H38N4O2/c1-19(28-5)25(32)29-24(27(2,3)4)26(33)31-17-11-16-23(31)20-12-10-15-22(18-20)30(6)21-13-8-7-9-14-21/h7-10,12-15,18-19,23-24,28H,11,16-17H2,1-6H3,(H,29,32)/t19-,23-,24+/m0/s1
InChIKeySGBOMSIAAVWEPH-WDJPJFJCSA-N
XLogP4.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
CID 140529601
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-(4-fluoro-N-methylanilino)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857541
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 90051262
(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25071883
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 54670374) is (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is SGBOMSIAAVWEPH-WDJPJFJCSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-19(28-5)25(32)29-24(27(2,3)4)26(33)31-17-11-16-23(31)20-12-10-15-22(18-20)30(6)21-13-8-7-9-14-21/h7-10,12-15,18-19,23-24,28H,11,16-17H2,1-6H3,(H,29,32)/t19-,23-,24+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 450.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 54670374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).