[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C33H56N6O10 — CID 171658555

IUPAC[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN)C(C)C)cc1
InChIInChI=1S/C33H56N6O10/c1-23(2)29(39-28(40)11-14-45-16-18-47-20-21-48-19-17-46-15-12-34)31(42)38-27(6-5-13-36-33(35)44)30(41)37-26-9-7-25(8-10-26)22-49-32(43)24(3)4/h7-10,23-24,27,29H,5-6,11-22,34H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)(H3,35,36,44)
InChIKeyAYSMFTYQLRTOCR-UHFFFAOYSA-N
MW696.84 g/mol
LogP0.81
Rot. Bonds27

About [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 171658555) has the molecular formula C33H56N6O10 and a molecular weight of 696.84 g/mol. Its IUPAC name is [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID171658555
Molecular FormulaC33H56N6O10
Molecular Weight696.84 g/mol
Exact Mass696.41
IUPAC Name[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN)C(C)C)cc1
InChIInChI=1S/C33H56N6O10/c1-23(2)29(39-28(40)11-14-45-16-18-47-20-21-48-19-17-46-15-12-34)31(42)38-27(6-5-13-36-33(35)44)30(41)37-26-9-7-25(8-10-26)22-49-32(43)24(3)4/h7-10,23-24,27,29H,5-6,11-22,34H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)(H3,35,36,44)
InChIKeyAYSMFTYQLRTOCR-UHFFFAOYSA-N
XLogP0.81
TPSA231.66 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174269891
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 174259287
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167587537
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid
CID 171804762
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 171658555) is [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN)C(C)C)cc1.
What is the InChIKey of [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is AYSMFTYQLRTOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N6O10/c1-23(2)29(39-28(40)11-14-45-16-18-47-20-21-48-19-17-46-15-12-34)31(42)38-27(6-5-13-36-33(35)44)30(41)37-26-9-7-25(8-10-26)22-49-32(43)24(3)4/h7-10,23-24,27,29H,5-6,11-22,34H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)(H3,35,36,44).
What are the key properties of [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 696.84 g/mol, XLogP of 0.81, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 171658555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).