(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate

C24H24F3N3O5 — CID 139348958

IUPAC(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)C(N)Cc2ccccc2)c1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C24H24F3N3O5/c1-14-7-5-10-17(19(14)22(33)35-23(34)24(25,26)27)29-20(31)18-11-6-12-30(18)21(32)16(28)13-15-8-3-2-4-9-15/h2-5,7-10,16,18H,6,11-13,28H2,1H3,(H,29,31)
InChIKeyZGYRLBVPLGUFPF-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.74
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate

(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate (PubChem CID 139348958) has the molecular formula C24H24F3N3O5 and a molecular weight of 491.47 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
PubChem CID139348958
Molecular FormulaC24H24F3N3O5
Molecular Weight491.47 g/mol
Exact Mass491.17
IUPAC Name(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)C(N)Cc2ccccc2)c1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C24H24F3N3O5/c1-14-7-5-10-17(19(14)22(33)35-23(34)24(25,26)27)29-20(31)18-11-6-12-30(18)21(32)16(28)13-15-8-3-2-4-9-15/h2-5,7-10,16,18H,6,11-13,28H2,1H3,(H,29,31)
InChIKeyZGYRLBVPLGUFPF-UHFFFAOYSA-N
XLogP2.74
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
CID 139348620
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 129245901
[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 70208709
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate (CID 139348958) is (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate is Cc1cccc(NC(=O)C2CCCN2C(=O)C(N)Cc2ccccc2)c1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
The InChIKey is ZGYRLBVPLGUFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O5/c1-14-7-5-10-17(19(14)22(33)35-23(34)24(25,26)27)29-20(31)18-11-6-12-30(18)21(32)16(28)13-15-8-3-2-4-9-15/h2-5,7-10,16,18H,6,11-13,28H2,1H3,(H,29,31).
What are the key properties of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate has a molecular weight of 491.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate is sourced from PubChem (CID 139348958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).