(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide

C29H40N4O2 — CID 140529601

IUPAC(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
SMILESCNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C29H40N4O2/c1-29(31-2,28(30)35)26(21-12-6-4-7-13-21)27(34)33-19-11-18-25(33)22-14-10-17-24(20-22)32(3)23-15-8-5-9-16-23/h5,8-10,14-17,20-21,25-26,31H,4,6-7,11-13,18-19H2,1-3H3,(H2,30,35)/t25-,26+,29?/m0/s1
InChIKeyYJLSSAKDOCYEAB-YTUWVCBBSA-N
MW476.67 g/mol
LogP4.78
Rot. Bonds8

About (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide

(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 140529601) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
PubChem CID140529601
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
SMILESCNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C29H40N4O2/c1-29(31-2,28(30)35)26(21-12-6-4-7-13-21)27(34)33-19-11-18-25(33)22-14-10-17-24(20-22)32(3)23-15-8-5-9-16-23/h5,8-10,14-17,20-21,25-26,31H,4,6-7,11-13,18-19H2,1-3H3,(H2,30,35)/t25-,26+,29?/m0/s1
InChIKeyYJLSSAKDOCYEAB-YTUWVCBBSA-N
XLogP4.78
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
CID 140535383
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(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
(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
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140535374
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
(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)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide (CID 140529601) is (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide is CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2)c1)C1CCCCC1.
What is the InChIKey of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is YJLSSAKDOCYEAB-YTUWVCBBSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-29(31-2,28(30)35)26(21-12-6-4-7-13-21)27(34)33-19-11-18-25(33)22-14-10-17-24(20-22)32(3)23-15-8-5-9-16-23/h5,8-10,14-17,20-21,25-26,31H,4,6-7,11-13,18-19H2,1-3H3,(H2,30,35)/t25-,26+,29?/m0/s1.
What are the key properties of (3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide?
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 476.67 g/mol, XLogP of 4.78, 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-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 140529601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).