2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide

C26H31F3N4O4 — CID 87951351

IUPAC2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(N(C(=O)C(F)(F)F)c2ccccc2)C1
InChIInChI=1S/C26H31F3N4O4/c1-25(2,30)23(35)31-21(17-37-16-18-9-5-3-6-10-18)22(34)32-14-13-20(15-32)33(24(36)26(27,28)29)19-11-7-4-8-12-19/h3-12,20-21H,13-17,30H2,1-2H3,(H,31,35)
InChIKeyORWAILAKAJPZDN-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.62
Rot. Bonds9

About 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide

2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide (PubChem CID 87951351) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide
PubChem CID87951351
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Name2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide
SMILESCC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(N(C(=O)C(F)(F)F)c2ccccc2)C1
InChIInChI=1S/C26H31F3N4O4/c1-25(2,30)23(35)31-21(17-37-16-18-9-5-3-6-10-18)22(34)32-14-13-20(15-32)33(24(36)26(27,28)29)19-11-7-4-8-12-19/h3-12,20-21H,13-17,30H2,1-2H3,(H,31,35)
InChIKeyORWAILAKAJPZDN-UHFFFAOYSA-N
XLogP2.62
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 21222112
N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904427
N-[(2R)-1-(3a-benzyl-3-oxo-4,6,7,7a-tetrahydro-1H-furo[3,4-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 12972851
N-[(2R)-1-[(3aS)-3a-benzyl-3-oxo-4,6,7,7a-tetrahydro-1H-furo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 59904429
2-amino-N-[1-(2-benzyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 22557107
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
2-amino-2-methyl-N-[(2R)-1-oxo-3-phenylmethoxy-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl]propanamide;hydrochloride
CID 22867367
2-amino-2-methyl-N-[1-oxo-1-[(4S,5R)-1-oxo-4-phenyl-2-(2,2,2-trifluoroethyl)-2,9-diazaspiro[4.5]decan-9-yl]-3-phenylmethoxypropan-2-yl]propanamide
CID 71060571
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
2-amino-2-methyl-N-[(2R)-1-[(5S)-2-methyl-1-oxo-3-phenyl-2,9-diazaspiro[4.5]decan-9-yl]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 90010435
N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 147772911
N-[(2R)-1-[(8aS)-8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 20640217

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide (CID 87951351) is 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide is CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC(N(C(=O)C(F)(F)F)c2ccccc2)C1.
What is the InChIKey of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide?
The InChIKey is ORWAILAKAJPZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-25(2,30)23(35)31-21(17-37-16-18-9-5-3-6-10-18)22(34)32-14-13-20(15-32)33(24(36)26(27,28)29)19-11-7-4-8-12-19/h3-12,20-21H,13-17,30H2,1-2H3,(H,31,35).
What are the key properties of 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide?
2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide has a molecular weight of 520.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[1-oxo-3-phenylmethoxy-1-[3-(N-(2,2,2-trifluoroacetyl)anilino)pyrrolidin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 87951351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).