2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C46H66N2O8S — CID 142098646

IUPAC2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCOc1ccc(C(SCCCCCCCCCCC(=O)NC(C)(C)CC(C)(C)NC(=O)COCCOCCOCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H66N2O8S/c1-44(2,36-45(3,4)48-42(50)34-55-31-29-54-30-32-56-35-43(51)52)47-41(49)24-18-10-8-6-7-9-11-19-33-57-46(37-20-14-12-15-21-37,38-22-16-13-17-23-38)39-25-27-40(53-5)28-26-39/h12-17,20-23,25-28H,6-11,18-19,24,29-36H2,1-5H3,(H,47,49)(H,48,50)(H,51,52)
InChIKeyZINCYKQBUUIUDJ-UHFFFAOYSA-N
MW807.11 g/mol
LogP8.55
Rot. Bonds30

About 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 142098646) has the molecular formula C46H66N2O8S and a molecular weight of 807.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
PubChem CID142098646
Molecular FormulaC46H66N2O8S
Molecular Weight807.11 g/mol
Exact Mass806.45
IUPAC Name2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCOc1ccc(C(SCCCCCCCCCCC(=O)NC(C)(C)CC(C)(C)NC(=O)COCCOCCOCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H66N2O8S/c1-44(2,36-45(3,4)48-42(50)34-55-31-29-54-30-32-56-35-43(51)52)47-41(49)24-18-10-8-6-7-9-11-19-33-57-46(37-20-14-12-15-21-37,38-22-16-13-17-23-38)39-25-27-40(53-5)28-26-39/h12-17,20-23,25-28H,6-11,18-19,24,29-36H2,1-5H3,(H,47,49)(H,48,50)(H,51,52)
InChIKeyZINCYKQBUUIUDJ-UHFFFAOYSA-N
XLogP8.55
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.11
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(5-aminopentyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(3-aminopropyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoic acid;pentane-1,5-diamine;propane-1,3-diamine
CID 162150287
ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
CID 159470895
3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanal
CID 143030464
4-methyl-4-[[2-(2-phenoxyethoxy)acetyl]amino]pentanoic acid
CID 119203692
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethanamine
CID 71339520
4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
CID 119203801
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
4-[3-[2-[2-[3-[[(4-methoxyphenyl)-diphenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 15218076
N-(1-bromo-2-phenylpropan-2-yl)octanamide
CID 105059946
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775
2-[2-(3-tritylsulfanylpropoxy)ethoxy]ethanol
CID 46939497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 142098646) is 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is COc1ccc(C(SCCCCCCCCCCC(=O)NC(C)(C)CC(C)(C)NC(=O)COCCOCCOCC(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is ZINCYKQBUUIUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66N2O8S/c1-44(2,36-45(3,4)48-42(50)34-55-31-29-54-30-32-56-35-43(51)52)47-41(49)24-18-10-8-6-7-9-11-19-33-57-46(37-20-14-12-15-21-37,38-22-16-13-17-23-38)39-25-27-40(53-5)28-26-39/h12-17,20-23,25-28H,6-11,18-19,24,29-36H2,1-5H3,(H,47,49)(H,48,50)(H,51,52).
What are the key properties of 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 807.11 g/mol, XLogP of 8.55, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 142098646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).