(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C28H27Br2NO5 — CID 162648566

IUPAC(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)c(Br)c1
InChIInChI=1S/C28H27Br2NO5/c29-22-14-18(16-31-11-2-1-6-23(31)28(32)33)7-9-24(22)36-17-20-4-3-5-21(27(20)30)19-8-10-25-26(15-19)35-13-12-34-25/h3-5,7-10,14-15,23H,1-2,6,11-13,16-17H2,(H,32,33)/t23-/m0/s1
InChIKeyFMATUBGBMINMPZ-QHCPKHFHSA-N
MW617.33 g/mol
LogP6.67
Rot. Bonds7

About (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162648566) has the molecular formula C28H27Br2NO5 and a molecular weight of 617.33 g/mol. Its IUPAC name is (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162648566
Molecular FormulaC28H27Br2NO5
Molecular Weight617.33 g/mol
Exact Mass615.03
IUPAC Name(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)c(Br)c1
InChIInChI=1S/C28H27Br2NO5/c29-22-14-18(16-31-11-2-1-6-23(31)28(32)33)7-9-24(22)36-17-20-4-3-5-21(27(20)30)19-8-10-25-26(15-19)35-13-12-34-25/h3-5,7-10,14-15,23H,1-2,6,11-13,16-17H2,(H,32,33)/t23-/m0/s1
InChIKeyFMATUBGBMINMPZ-QHCPKHFHSA-N
XLogP6.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.33
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

PMID30107136-Compound-Example2
CID 117941742
(2S,2'S)-1,1'-(((((2,2'-Dimethyl-[1,1'-biphenyl]-3,3'-diyl)bis(methylene))bis(oxy))bis(3-bromo-4,1-phenylene))bis(methylene))bis(piperidine-2-carboxylic acid)
CID 134305040
(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162661056
PD-1/PD-L1-IN-36
CID 163336945
(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162654047
(2-bromophenyl) (1S,3S)-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 168274839
US9872852, Example 201
CID 121452762
US9850225, Example 1313
CID 118434922
US9850225, Example 1302
CID 118435111
(2S)-1-[[3-bromo-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 172441119
(2r)-1-({3-Bromo-4-[(2-Methyl[1,1'-Biphenyl]-3-Yl)methoxy]phenyl}methyl)piperidine-2-Carboxylic Acid
CID 118987246
1-[[4-[[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 117941385

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 162648566) is (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2Br)c(Br)c1.
What is the InChIKey of (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is FMATUBGBMINMPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27Br2NO5/c29-22-14-18(16-31-11-2-1-6-23(31)28(32)33)7-9-24(22)36-17-20-4-3-5-21(27(20)30)19-8-10-25-26(15-19)35-13-12-34-25/h3-5,7-10,14-15,23H,1-2,6,11-13,16-17H2,(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 617.33 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162648566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).