2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid

C25H27N3O3 — CID 67407591

IUPAC2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid
SMILESC[C@@H](NC1CCN(c2ccc(C(=O)NCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C25H27N3O3/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)27-20-13-14-28(16-20)21-11-9-19(10-12-21)25(31)26-15-24(29)30/h2-12,17,20,27H,13-16H2,1H3,(H,26,31)(H,29,30)/t17-,20?/m1/s1
InChIKeyQXHWNBXXLINEOT-DIAVIDTQSA-N
MW417.51 g/mol
LogP3.58
Rot. Bonds7

About 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid

2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid (PubChem CID 67407591) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid
PubChem CID67407591
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid
SMILESC[C@@H](NC1CCN(c2ccc(C(=O)NCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C25H27N3O3/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)27-20-13-14-28(16-20)21-11-9-19(10-12-21)25(31)26-15-24(29)30/h2-12,17,20,27H,13-16H2,1H3,(H,26,31)(H,29,30)/t17-,20?/m1/s1
InChIKeyQXHWNBXXLINEOT-DIAVIDTQSA-N
XLogP3.58
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;hydrochloride
CID 67410917
1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid
CID 134817165
2-[[3-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]oxetan-3-yl]amino]acetic acid
CID 175150346
2-[1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropyl]acetic acid
CID 175139277
1-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 175139802
1-[4-[(3S)-3-(1-naphthalen-1-ylethylamino)pyrrolidin-1-yl]phenyl]-5-(oxomethylidene)pyrrolidine-3-carboxylic acid
CID 175139803
N,N-dimethyl-4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzamide;methane;N-methylmethanamine;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoic acid;4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl chloride;sulfane;tetrahydrochloride
CID 159577773
ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
CID 150085574
1-[2-fluoro-5-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 175144367
N-(1-naphthalen-1-ylethyl)-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 67408270
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
CID 142435734
N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine
CID 67407317

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid (CID 67407591) is 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid is C[C@@H](NC1CCN(c2ccc(C(=O)NCC(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid?
The InChIKey is QXHWNBXXLINEOT-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)27-20-13-14-28(16-20)21-11-9-19(10-12-21)25(31)26-15-24(29)30/h2-12,17,20,27H,13-16H2,1H3,(H,26,31)(H,29,30)/t17-,20?/m1/s1.
What are the key properties of 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid?
2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 67407591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).