(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid

C48H62GaN5O9 — CID 177068521

IUPAC(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCCCN2CCN3CCN4CCN(CC2)CC(=O)O[Ga](OC(=O)C3)OC(=O)C4)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C48H65N5O9.Ga/c1-36-30-41(32-53-20-9-7-16-43(53)48(60)61)44(31-40(36)18-17-38-14-11-15-42(37(38)2)39-12-5-3-6-13-39)62-29-10-4-8-19-49-21-23-50(33-45(54)55)25-27-52(35-47(58)59)28-26-51(24-22-49)34-46(56)57;/h3,5-6,11-15,17-18,30-31,43H,4,7-10,16,19-29,32-35H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+3/p-3/b18-17+;/t43-;/m0./s1
InChIKeyMSLNFPBOYHCZCL-WELUBESGSA-K
MW922.77 g/mol
LogP4.99
Rot. Bonds13

About (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 177068521) has the molecular formula C48H62GaN5O9 and a molecular weight of 922.77 g/mol. Its IUPAC name is (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID177068521
Molecular FormulaC48H62GaN5O9
Molecular Weight922.77 g/mol
Exact Mass921.38
IUPAC Name(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCCCN2CCN3CCN4CCN(CC2)CC(=O)O[Ga](OC(=O)C3)OC(=O)C4)cc1/C=C/c1cccc(-c2ccccc2)c1C
InChIInChI=1S/C48H65N5O9.Ga/c1-36-30-41(32-53-20-9-7-16-43(53)48(60)61)44(31-40(36)18-17-38-14-11-15-42(37(38)2)39-12-5-3-6-13-39)62-29-10-4-8-19-49-21-23-50(33-45(54)55)25-27-52(35-47(58)59)28-26-51(24-22-49)34-46(56)57;/h3,5-6,11-15,17-18,30-31,43H,4,7-10,16,19-29,32-35H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+3/p-3/b18-17+;/t43-;/m0./s1
InChIKeyMSLNFPBOYHCZCL-WELUBESGSA-K
XLogP4.99
TPSA141.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.77
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 177068463
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
1-[(2S)-1-[[2-[(5-iodo-3-pyridinyl)methoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291077
1-[(2S)-1-[[2,5-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-2-yl]ethanone
CID 170291055
(3S)-4-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]morpholine-3-carboxylic acid
CID 167005550
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
(2S)-1-[[2-(4-cyanobutoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434916
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 177068521) is (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCCCCN2CCN3CCN4CCN(CC2)CC(=O)O[Ga](OC(=O)C3)OC(=O)C4)cc1/C=C/c1cccc(-c2ccccc2)c1C.
What is the InChIKey of (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is MSLNFPBOYHCZCL-WELUBESGSA-K. The full InChI is InChI=1S/C48H65N5O9.Ga/c1-36-30-41(32-53-20-9-7-16-43(53)48(60)61)44(31-40(36)18-17-38-14-11-15-42(37(38)2)39-12-5-3-6-13-39)62-29-10-4-8-19-49-21-23-50(33-45(54)55)25-27-52(35-47(58)59)28-26-51(24-22-49)34-46(56)57;/h3,5-6,11-15,17-18,30-31,43H,4,7-10,16,19-29,32-35H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+3/p-3/b18-17+;/t43-;/m0./s1.
What are the key properties of (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 922.77 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[5-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-gallatricyclo[9.6.3.25,14]docosan-8-yl)pentoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 177068521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).