(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid

C28H33F2N3O2 — CID 139432835

IUPAC(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C(NC[C@H]1CCN(C(=O)O)C1)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C28H33F2N3O2/c1-28(2,3)26(31-15-20-11-12-32(17-20)27(34)35)25-13-21(23-14-22(29)9-10-24(23)30)18-33(25)16-19-7-5-4-6-8-19/h4-10,13-14,18,20,26,31H,11-12,15-17H2,1-3H3,(H,34,35)/t20-,26?/m1/s1
InChIKeyPMPFTFNNSMANAO-TUHVGIAZSA-N
MW481.59 g/mol
LogP6.16
Rot. Bonds7

About (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 139432835) has the molecular formula C28H33F2N3O2 and a molecular weight of 481.59 g/mol. Its IUPAC name is (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID139432835
Molecular FormulaC28H33F2N3O2
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C(NC[C@H]1CCN(C(=O)O)C1)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C28H33F2N3O2/c1-28(2,3)26(31-15-20-11-12-32(17-20)27(34)35)25-13-21(23-14-22(29)9-10-24(23)30)18-33(25)16-19-7-5-4-6-8-19/h4-10,13-14,18,20,26,31H,11-12,15-17H2,1-3H3,(H,34,35)/t20-,26?/m1/s1
InChIKeyPMPFTFNNSMANAO-TUHVGIAZSA-N
XLogP6.16
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 175942823
3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 137440135
(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid
CID 175290363
[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate
CID 146216533
9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate
CID 149220078
(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175290322
2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
CID 140753100
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90458052
(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid;ethane-1,2-diol
CID 175290321
(2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 130454175
(2S)-4-amino-2-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;ethane-1,2-diol
CID 175398091
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 139432835) is (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C(NC[C@H]1CCN(C(=O)O)C1)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PMPFTFNNSMANAO-TUHVGIAZSA-N. The full InChI is InChI=1S/C28H33F2N3O2/c1-28(2,3)26(31-15-20-11-12-32(17-20)27(34)35)25-13-21(23-14-22(29)9-10-24(23)30)18-33(25)16-19-7-5-4-6-8-19/h4-10,13-14,18,20,26,31H,11-12,15-17H2,1-3H3,(H,34,35)/t20-,26?/m1/s1.
What are the key properties of (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 481.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139432835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).