methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate

C28H32F3N5O4 — CID 67659207

IUPACmethyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate
SMILESCOC(=O)[C@](C)(CC1CCCN1C(=O)Cc1cnc[nH]1)N(C(=O)CNCc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C28H32F3N5O4/c1-27(26(39)40-2,14-22-10-6-12-35(22)24(37)13-21-16-33-18-34-21)36(28(29,30)31)25(38)17-32-15-20-9-5-8-19-7-3-4-11-23(19)20/h3-5,7-9,11,16,18,22,32H,6,10,12-15,17H2,1-2H3,(H,33,34)/t22?,27-/m0/s1
InChIKeyDXKPHCNSPCKGEM-ZUILJJEPSA-N
MW559.59 g/mol
LogP3.56
Rot. Bonds10

About methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate

methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate (PubChem CID 67659207) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate
PubChem CID67659207
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Namemethyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate
SMILESCOC(=O)[C@](C)(CC1CCCN1C(=O)Cc1cnc[nH]1)N(C(=O)CNCc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C28H32F3N5O4/c1-27(26(39)40-2,14-22-10-6-12-35(22)24(37)13-21-16-33-18-34-21)36(28(29,30)31)25(38)17-32-15-20-9-5-8-19-7-3-4-11-23(19)20/h3-5,7-9,11,16,18,22,32H,6,10,12-15,17H2,1-2H3,(H,33,34)/t22?,27-/m0/s1
InChIKeyDXKPHCNSPCKGEM-ZUILJJEPSA-N
XLogP3.56
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]-(trifluoromethyl)amino]-4-methylsulfanylbutanoic acid
CID 139842392
methyl (2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-(methanesulfonamido)propanoate;2,2,2-trifluoroacetic acid
CID 67705271
2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfonylbutanoic acid
CID 67586744
(2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 22876057
2-(1H-imidazol-5-yl)-1-[(2S)-2-(2-methoxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 10549323
methyl (2S)-3-acetamido-2-[[2-[[1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
CID 67612845
methyl 2,2-dimethyl-3-(naphthalen-1-ylmethylamino)propanoate
CID 79623968
methyl (2S)-2-[[2-[[(2S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 57254512
N,N-dimethyl-2-(naphthalen-1-ylmethylamino)acetamide
CID 21468663
3-(1-methylpyrazol-4-yl)-1-[(2S)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 94806675
2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 67653374
2-(1H-indol-3-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 115316334

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate (CID 67659207) is methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate is COC(=O)[C@](C)(CC1CCCN1C(=O)Cc1cnc[nH]1)N(C(=O)CNCc1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate?
The InChIKey is DXKPHCNSPCKGEM-ZUILJJEPSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-27(26(39)40-2,14-22-10-6-12-35(22)24(37)13-21-16-33-18-34-21)36(28(29,30)31)25(38)17-32-15-20-9-5-8-19-7-3-4-11-23(19)20/h3-5,7-9,11,16,18,22,32H,6,10,12-15,17H2,1-2H3,(H,33,34)/t22?,27-/m0/s1.
What are the key properties of methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate?
methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate has a molecular weight of 559.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]-2-methyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(trifluoromethyl)amino]propanoate is sourced from PubChem (CID 67659207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).