2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide

C38H48N4O8 — CID 170061321

IUPAC2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide
SMILESCOc1ccc(CCCc2cccc(OCC(=O)NCCCCNc3cccc(C)c3C(=O)N(C=O)C(C)CCC(=O)NC=O)c2)cc1OC
InChIInChI=1S/C38H48N4O8/c1-27-10-7-15-32(37(27)38(47)42(26-44)28(2)16-19-35(45)41-25-43)39-20-5-6-21-40-36(46)24-50-31-14-9-13-29(22-31)11-8-12-30-17-18-33(48-3)34(23-30)49-4/h7,9-10,13-15,17-18,22-23,25-26,28,39H,5-6,8,11-12,16,19-21,24H2,1-4H3,(H,40,46)(H,41,43,45)
InChIKeyJLFKQQYIAIDUPL-UHFFFAOYSA-N
MW688.82 g/mol
LogP4.61
Rot. Bonds22

About 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide

2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide (PubChem CID 170061321) has the molecular formula C38H48N4O8 and a molecular weight of 688.82 g/mol. Its IUPAC name is 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide.

Molecular Properties

Compound Name2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide
PubChem CID170061321
Molecular FormulaC38H48N4O8
Molecular Weight688.82 g/mol
Exact Mass688.35
IUPAC Name2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide
SMILESCOc1ccc(CCCc2cccc(OCC(=O)NCCCCNc3cccc(C)c3C(=O)N(C=O)C(C)CCC(=O)NC=O)c2)cc1OC
InChIInChI=1S/C38H48N4O8/c1-27-10-7-15-32(37(27)38(47)42(26-44)28(2)16-19-35(45)41-25-43)39-20-5-6-21-40-36(46)24-50-31-14-9-13-29(22-31)11-8-12-30-17-18-33(48-3)34(23-30)49-4/h7,9-10,13-15,17-18,22-23,25-26,28,39H,5-6,8,11-12,16,19-21,24H2,1-4H3,(H,40,46)(H,41,43,45)
InChIKeyJLFKQQYIAIDUPL-UHFFFAOYSA-N
XLogP4.61
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.82
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]-N-(hydroperoxymethyl)acetamide
CID 170058578
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-iodophenoxy)acetamide
CID 34578953
N-[3-(3-methoxyphenyl)propyl]-2-(3-methylphenoxy)acetamide
CID 95172598
2-(3,4-dimethylphenoxy)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112977913
2-(4-methoxyphenoxy)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 95172596
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylanilino)propanamide
CID 109027750
2-(3-methoxyphenoxy)-N-pentylacetamide
CID 19204008
(2S)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521859
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 16545149
3-(3,4-dimethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 38019787
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide?
The IUPAC name of 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide (CID 170061321) is 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide.
What is the SMILES notation for 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide?
The canonical SMILES for 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide is COc1ccc(CCCc2cccc(OCC(=O)NCCCCNc3cccc(C)c3C(=O)N(C=O)C(C)CCC(=O)NC=O)c2)cc1OC.
What is the InChIKey of 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide?
The InChIKey is JLFKQQYIAIDUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O8/c1-27-10-7-15-32(37(27)38(47)42(26-44)28(2)16-19-35(45)41-25-43)39-20-5-6-21-40-36(46)24-50-31-14-9-13-29(22-31)11-8-12-30-17-18-33(48-3)34(23-30)49-4/h7,9-10,13-15,17-18,22-23,25-26,28,39H,5-6,8,11-12,16,19-21,24H2,1-4H3,(H,40,46)(H,41,43,45).
What are the key properties of 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide?
2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide has a molecular weight of 688.82 g/mol, XLogP of 4.61, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetyl]amino]butylamino]-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-6-methylbenzamide is sourced from PubChem (CID 170061321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).