(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide

C28H37N3O3 — CID 140535383

IUPAC(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
SMILESCNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cccc(Oc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C28H37N3O3/c1-28(30-2,27(29)33)25(20-11-5-3-6-12-20)26(32)31-18-10-17-24(31)21-13-9-16-23(19-21)34-22-14-7-4-8-15-22/h4,7-9,13-16,19-20,24-25,30H,3,5-6,10-12,17-18H2,1-2H3,(H2,29,33)/t24-,25+,28?/m0/s1
InChIKeyXZLYHYFMGIAWAS-UJAFYSHSSA-N
MW463.62 g/mol
LogP4.80
Rot. Bonds8

About (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide

(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide (PubChem CID 140535383) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
PubChem CID140535383
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
SMILESCNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cccc(Oc2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C28H37N3O3/c1-28(30-2,27(29)33)25(20-11-5-3-6-12-20)26(32)31-18-10-17-24(31)21-13-9-16-23(19-21)34-22-14-7-4-8-15-22/h4,7-9,13-16,19-20,24-25,30H,3,5-6,10-12,17-18H2,1-2H3,(H2,29,33)/t24-,25+,28?/m0/s1
InChIKeyXZLYHYFMGIAWAS-UJAFYSHSSA-N
XLogP4.80
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
CID 140529601
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560204
(3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560245
(3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560194
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide?
The IUPAC name of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide (CID 140535383) is (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide is CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cccc(Oc2ccccc2)c1)C1CCCCC1.
What is the InChIKey of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide?
The InChIKey is XZLYHYFMGIAWAS-UJAFYSHSSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-28(30-2,27(29)33)25(20-11-5-3-6-12-20)26(32)31-18-10-17-24(31)21-13-9-16-23(19-21)34-22-14-7-4-8-15-22/h4,7-9,13-16,19-20,24-25,30H,3,5-6,10-12,17-18H2,1-2H3,(H2,29,33)/t24-,25+,28?/m0/s1.
What are the key properties of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide?
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide has a molecular weight of 463.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 140535383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).