(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C27H35N3O3 — CID 54670462

IUPAC(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1cccc(Oc2ccccc2)c1)C1CCCC1
InChIInChI=1S/C27H35N3O3/c1-19(28-2)26(31)29-25(20-10-6-7-11-20)27(32)30-17-9-16-24(30)21-12-8-15-23(18-21)33-22-13-4-3-5-14-22/h3-5,8,12-15,18-20,24-25,28H,6-7,9-11,16-17H2,1-2H3,(H,29,31)/t19-,24-,25?/m0/s1
InChIKeyLVMGRCRBRDPJCO-XIJCICFPSA-N
MW449.60 g/mol
LogP4.43
Rot. Bonds8

About (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 54670462) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID54670462
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1cccc(Oc2ccccc2)c1)C1CCCC1
InChIInChI=1S/C27H35N3O3/c1-19(28-2)26(31)29-25(20-10-6-7-11-20)27(32)30-17-9-16-24(30)21-12-8-15-23(18-21)33-22-13-4-3-5-14-22/h3-5,8,12-15,18-20,24-25,28H,6-7,9-11,16-17H2,1-2H3,(H,29,31)/t19-,24-,25?/m0/s1
InChIKeyLVMGRCRBRDPJCO-XIJCICFPSA-N
XLogP4.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 66889836
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
CID 140535383
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
(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
(2S,5S)-2-cyclohexyl-5-(methylamino)-1-[(2S)-2-(4-phenoxyphenyl)pyrrolidin-1-yl]hexane-1,4-dione
CID 58515453
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 70943025
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
(2S)-N-[(1S)-2-[(2S)-2-[5-(4-tert-butylphenyl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66889163

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 54670462) is (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1cccc(Oc2ccccc2)c1)C1CCCC1.
What is the InChIKey of (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is LVMGRCRBRDPJCO-XIJCICFPSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-19(28-2)26(31)29-25(20-10-6-7-11-20)27(32)30-17-9-16-24(30)21-12-8-15-23(18-21)33-22-13-4-3-5-14-22/h3-5,8,12-15,18-20,24-25,28H,6-7,9-11,16-17H2,1-2H3,(H,29,31)/t19-,24-,25?/m0/s1.
What are the key properties of (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 449.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 54670462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).