[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate

C44H66N4O8 — CID 178093762

IUPAC[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)c2ccc(C(=O)C(CC)CCC(C)C)cc2)C(C)C)cc1
InChIInChI=1S/C44H66N4O8/c1-11-32(16-13-29(3)4)40(52)33-17-19-34(20-18-33)41(53)48-43(7,8)25-26-56-44(9,10)24-23-36(49)47-39(30(5)6)42(54)45-27-37(50)46-35-21-14-31(15-22-35)28-55-38(51)12-2/h14-15,17-22,29-30,32,39H,11-13,16,23-28H2,1-10H3,(H,45,54)(H,46,50)(H,47,49)(H,48,53)
InChIKeyJJYVOHVNANWILD-UHFFFAOYSA-N
MW779.03 g/mol
LogP7.15
Rot. Bonds24

About [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate

[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate (PubChem CID 178093762) has the molecular formula C44H66N4O8 and a molecular weight of 779.03 g/mol. Its IUPAC name is [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate.

Molecular Properties

Compound Name[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate
PubChem CID178093762
Molecular FormulaC44H66N4O8
Molecular Weight779.03 g/mol
Exact Mass778.49
IUPAC Name[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate
SMILESCCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)c2ccc(C(=O)C(CC)CCC(C)C)cc2)C(C)C)cc1
InChIInChI=1S/C44H66N4O8/c1-11-32(16-13-29(3)4)40(52)33-17-19-34(20-18-33)41(53)48-43(7,8)25-26-56-44(9,10)24-23-36(49)47-39(30(5)6)42(54)45-27-37(50)46-35-21-14-31(15-22-35)28-55-38(51)12-2/h14-15,17-22,29-30,32,39H,11-13,16,23-28H2,1-10H3,(H,45,54)(H,46,50)(H,47,49)(H,48,53)
InChIKeyJJYVOHVNANWILD-UHFFFAOYSA-N
XLogP7.15
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate with MolForge

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Related Compounds

CID 163384989
CID 163384989
methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate
CID 166897770
CID 177226802
CID 177226802
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017
[4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate
CID 178093622
[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
CID 163384664
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 167483748
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
CID 166700927
[4-[[2-[[2-[[2-[[5-amino-5-oxo-2-(propan-2-ylamino)pentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
CID 171804759
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate?
The IUPAC name of [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate (CID 178093762) is [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate.
What is the SMILES notation for [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate?
The canonical SMILES for [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate is CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)c2ccc(C(=O)C(CC)CCC(C)C)cc2)C(C)C)cc1.
What is the InChIKey of [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate?
The InChIKey is JJYVOHVNANWILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N4O8/c1-11-32(16-13-29(3)4)40(52)33-17-19-34(20-18-33)41(53)48-43(7,8)25-26-56-44(9,10)24-23-36(49)47-39(30(5)6)42(54)45-27-37(50)46-35-21-14-31(15-22-35)28-55-38(51)12-2/h14-15,17-22,29-30,32,39H,11-13,16,23-28H2,1-10H3,(H,45,54)(H,46,50)(H,47,49)(H,48,53).
What are the key properties of [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate?
[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate has a molecular weight of 779.03 g/mol, XLogP of 7.15, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate is sourced from PubChem (CID 178093762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).