3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate

C26H31F2N3O2 — CID 137440135

IUPAC3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
SMILESCC(C)(C)[C@@H](NCCCOC(N)=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C26H31F2N3O2/c1-26(2,3)24(30-12-7-13-33-25(29)32)23-14-19(21-15-20(27)10-11-22(21)28)17-31(23)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,17,24,30H,7,12-13,16H2,1-3H3,(H2,29,32)/t24-/m0/s1
InChIKeyVYGMRYJBSFNUTQ-DEOSSOPVSA-N
MW455.55 g/mol
LogP5.64
Rot. Bonds9

About 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate

3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate (PubChem CID 137440135) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate.

Molecular Properties

Compound Name3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
PubChem CID137440135
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC Name3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
SMILESCC(C)(C)[C@@H](NCCCOC(N)=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1
InChIInChI=1S/C26H31F2N3O2/c1-26(2,3)24(30-12-7-13-33-25(29)32)23-14-19(21-15-20(27)10-11-22(21)28)17-31(23)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,17,24,30H,7,12-13,16H2,1-3H3,(H2,29,32)/t24-/m0/s1
InChIKeyVYGMRYJBSFNUTQ-DEOSSOPVSA-N
XLogP5.64
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
CID 140753100
9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate
CID 149220078
[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
(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
(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
(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
(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 139432835
(2S)-N-[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-1-oxopropan-2-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide;ethane-1,2-diol
CID 175290306
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-[[3-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl]-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 175290332
(2S)-2-[3-[[(2S)-2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid;ethane-1,2-diol
CID 175290368

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?
The IUPAC name of 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate (CID 137440135) is 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate.
What is the SMILES notation for 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?
The canonical SMILES for 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate is CC(C)(C)[C@@H](NCCCOC(N)=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.
What is the InChIKey of 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?
The InChIKey is VYGMRYJBSFNUTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-26(2,3)24(30-12-7-13-33-25(29)32)23-14-19(21-15-20(27)10-11-22(21)28)17-31(23)16-18-8-5-4-6-9-18/h4-6,8-11,14-15,17,24,30H,7,12-13,16H2,1-3H3,(H2,29,32)/t24-/m0/s1.
What are the key properties of 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate?
3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate has a molecular weight of 455.55 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate is sourced from PubChem (CID 137440135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).