[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

C24H32F3N3O4 — CID 70208709

IUPAC[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(OC(=O)C(F)(F)F)C(=O)NC1CCCCCC1
InChIInChI=1S/C24H32F3N3O4/c25-24(26,27)23(33)34-20(21(31)29-17-11-6-1-2-7-12-17)19-13-8-14-30(19)22(32)18(28)15-16-9-4-3-5-10-16/h3-5,9-10,17-20H,1-2,6-8,11-15,28H2,(H,29,31)/t18-,19?,20?/m0/s1
InChIKeyMKWRKVGHAHRIJP-HDYDNRTBSA-N
MW483.53 g/mol
LogP2.86
Rot. Bonds7

About [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 70208709) has the molecular formula C24H32F3N3O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID70208709
Molecular FormulaC24H32F3N3O4
Molecular Weight483.53 g/mol
Exact Mass483.23
IUPAC Name[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(OC(=O)C(F)(F)F)C(=O)NC1CCCCCC1
InChIInChI=1S/C24H32F3N3O4/c25-24(26,27)23(33)34-20(21(31)29-17-11-6-1-2-7-12-17)19-13-8-14-30(19)22(32)18(28)15-16-9-4-3-5-10-16/h3-5,9-10,17-20H,1-2,6-8,11-15,28H2,(H,29,31)/t18-,19?,20?/m0/s1
InChIKeyMKWRKVGHAHRIJP-HDYDNRTBSA-N
XLogP2.86
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cycloheptyl-2-hydroxyacetamide
CID 10596394
2-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 10640260
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
CID 139348958
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
(2,5-dihydroxypyrrol-1-yl) N-[1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]carbamate
CID 91086293

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 70208709) is [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is N[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(OC(=O)C(F)(F)F)C(=O)NC1CCCCCC1.
What is the InChIKey of [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is MKWRKVGHAHRIJP-HDYDNRTBSA-N. The full InChI is InChI=1S/C24H32F3N3O4/c25-24(26,27)23(33)34-20(21(31)29-17-11-6-1-2-7-12-17)19-13-8-14-30(19)22(32)18(28)15-16-9-4-3-5-10-16/h3-5,9-10,17-20H,1-2,6-8,11-15,28H2,(H,29,31)/t18-,19?,20?/m0/s1.
What are the key properties of [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate?
[1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 483.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]-2-(cycloheptylamino)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70208709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).