(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

C36H42ClF3N4O7 — CID 146584700

IUPAC(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
SMILESC[C@H](N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)OC(=O)C(F)(F)F)[C@H]3CCc4ccccc43)C2)COC1(C)C
InChIInChI=1S/C36H42ClF3N4O7/c1-21(41)31(47)44-28(19-50-34(44,2)3)30(46)42-35(18-22-9-12-24(37)13-10-22)15-6-16-43(20-35)32(48)27(17-29(45)51-33(49)36(38,39)40)26-14-11-23-7-4-5-8-25(23)26/h4-5,7-10,12-13,21,26-28H,6,11,14-20,41H2,1-3H3,(H,42,46)/t21-,26-,27-,28-,35+/m0/s1
InChIKeyZCWOGDHHNWKKMR-BTAMJKKCSA-N
MW735.20 g/mol
LogP4.04
Rot. Bonds9

About (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate

(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (PubChem CID 146584700) has the molecular formula C36H42ClF3N4O7 and a molecular weight of 735.20 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
PubChem CID146584700
Molecular FormulaC36H42ClF3N4O7
Molecular Weight735.20 g/mol
Exact Mass734.27
IUPAC Name(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
SMILESC[C@H](N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)OC(=O)C(F)(F)F)[C@H]3CCc4ccccc43)C2)COC1(C)C
InChIInChI=1S/C36H42ClF3N4O7/c1-21(41)31(47)44-28(19-50-34(44,2)3)30(46)42-35(18-22-9-12-24(37)13-10-22)15-6-16-43(20-35)32(48)27(17-29(45)51-33(49)36(38,39)40)26-14-11-23-7-4-5-8-25(23)26/h4-5,7-10,12-13,21,26-28H,6,11,14-20,41H2,1-3H3,(H,42,46)/t21-,26-,27-,28-,35+/m0/s1
InChIKeyZCWOGDHHNWKKMR-BTAMJKKCSA-N
XLogP4.04
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.20
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate (CID 146584700) is (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is C[C@H](N)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)OC(=O)C(F)(F)F)[C@H]3CCc4ccccc43)C2)COC1(C)C.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
The InChIKey is ZCWOGDHHNWKKMR-BTAMJKKCSA-N. The full InChI is InChI=1S/C36H42ClF3N4O7/c1-21(41)31(47)44-28(19-50-34(44,2)3)30(46)42-35(18-22-9-12-24(37)13-10-22)15-6-16-43(20-35)32(48)27(17-29(45)51-33(49)36(38,39)40)26-14-11-23-7-4-5-8-25(23)26/h4-5,7-10,12-13,21,26-28H,6,11,14-20,41H2,1-3H3,(H,42,46)/t21-,26-,27-,28-,35+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate?
(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate has a molecular weight of 735.20 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146584700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).