(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one

C25H34N4O — CID 166762831

IUPAC(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one
SMILESC=C(N[C@@H](Cc1ccccn1)c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C25H34N4O/c1-18(2)16-22(26)25(30)29-15-9-13-24(29)19(3)28-23(20-10-5-4-6-11-20)17-21-12-7-8-14-27-21/h4-8,10-12,14,18,22-24,28H,3,9,13,15-17,26H2,1-2H3/t22-,23-,24-/m0/s1
InChIKeyBRJXHRPEAMMYDY-HJOGWXRNSA-N
MW406.57 g/mol
LogP3.83
Rot. Bonds9

About (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one

(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one (PubChem CID 166762831) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one
PubChem CID166762831
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one
SMILESC=C(N[C@@H](Cc1ccccn1)c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C25H34N4O/c1-18(2)16-22(26)25(30)29-15-9-13-24(29)19(3)28-23(20-10-5-4-6-11-20)17-21-12-7-8-14-27-21/h4-8,10-12,14,18,22-24,28H,3,9,13,15-17,26H2,1-2H3/t22-,23-,24-/m0/s1
InChIKeyBRJXHRPEAMMYDY-HJOGWXRNSA-N
XLogP3.83
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one with MolForge

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Related Compounds

1-(2,6-diaminohexanoyl)-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 123233859
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 122572977
tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 123791716
1-(2-aminoacetyl)-N-(1-phenyl-2-pyridin-2-ylethyl)piperidine-2-carboxamide
CID 134541281
[(2S)-1-[(2S)-2-[[(1S)-1,2-diphenylethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanium dichloride
CID 158486076
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18300211
(1-phenyl-2-pyridin-2-ylethyl)carbamic acid
CID 134541861
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18300268
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one (CID 166762831) is (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one is C=C(N[C@@H](Cc1ccccn1)c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one?
The InChIKey is BRJXHRPEAMMYDY-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H34N4O/c1-18(2)16-22(26)25(30)29-15-9-13-24(29)19(3)28-23(20-10-5-4-6-11-20)17-21-12-7-8-14-27-21/h4-8,10-12,14,18,22-24,28H,3,9,13,15-17,26H2,1-2H3/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one?
(2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one has a molecular weight of 406.57 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[(2S)-2-[1-[[(1S)-1-phenyl-2-pyridin-2-ylethyl]amino]ethenyl]pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 166762831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).