benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate

C34H48N4O8 — CID 142091007

IUPACbenzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate
SMILESCCCC(CC(=O)NCC(=O)OCc1ccccc1)NC(=O)C(CC)N(CC)C(=O)CNC(=O)Cc1cccc(OCCCO)c1
InChIInChI=1S/C34H48N4O8/c1-4-12-27(21-31(41)36-23-33(43)46-24-25-13-8-7-9-14-25)37-34(44)29(5-2)38(6-3)32(42)22-35-30(40)20-26-15-10-16-28(19-26)45-18-11-17-39/h7-10,13-16,19,27,29,39H,4-6,11-12,17-18,20-24H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)
InChIKeyQFYRDPRFFYBWOJ-UHFFFAOYSA-N
MW640.78 g/mol
LogP2.27
Rot. Bonds21

About benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate

benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate (PubChem CID 142091007) has the molecular formula C34H48N4O8 and a molecular weight of 640.78 g/mol. Its IUPAC name is benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate
PubChem CID142091007
Molecular FormulaC34H48N4O8
Molecular Weight640.78 g/mol
Exact Mass640.35
IUPAC Namebenzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate
SMILESCCCC(CC(=O)NCC(=O)OCc1ccccc1)NC(=O)C(CC)N(CC)C(=O)CNC(=O)Cc1cccc(OCCCO)c1
InChIInChI=1S/C34H48N4O8/c1-4-12-27(21-31(41)36-23-33(43)46-24-25-13-8-7-9-14-25)37-34(44)29(5-2)38(6-3)32(42)22-35-30(40)20-26-15-10-16-28(19-26)45-18-11-17-39/h7-10,13-16,19,27,29,39H,4-6,11-12,17-18,20-24H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)
InChIKeyQFYRDPRFFYBWOJ-UHFFFAOYSA-N
XLogP2.27
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.78
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate with MolForge

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Related Compounds

N-[3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2,3-dioxopropyl]-2-[[2-[[2-[3-(3-hydroxypropoxy)-5-methoxyphenyl]acetyl]amino]acetyl]-methylamino]pentanamide
CID 142090829
2-(3-ethylphenoxy)ethyl 2-[(2-phenoxyacetyl)amino]acetate
CID 55303914
benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
CID 52715067
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964
benzyl 4-(hexan-3-ylcarbamoylamino)hexanoate
CID 91541011
ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
CID 163225005
(3-methylphenyl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 42979993
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-N-propan-2-ylbutanamide
CID 132703131
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl 2-[(2-naphthalen-2-yloxyacetyl)amino]acetate
CID 7980506

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate?
The IUPAC name of benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate (CID 142091007) is benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate.
What is the SMILES notation for benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate?
The canonical SMILES for benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate is CCCC(CC(=O)NCC(=O)OCc1ccccc1)NC(=O)C(CC)N(CC)C(=O)CNC(=O)Cc1cccc(OCCCO)c1.
What is the InChIKey of benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate?
The InChIKey is QFYRDPRFFYBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O8/c1-4-12-27(21-31(41)36-23-33(43)46-24-25-13-8-7-9-14-25)37-34(44)29(5-2)38(6-3)32(42)22-35-30(40)20-26-15-10-16-28(19-26)45-18-11-17-39/h7-10,13-16,19,27,29,39H,4-6,11-12,17-18,20-24H2,1-3H3,(H,35,40)(H,36,41)(H,37,44).
What are the key properties of benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate?
benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate has a molecular weight of 640.78 g/mol, XLogP of 2.27, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[2-[ethyl-[2-[[2-[3-(3-hydroxypropoxy)phenyl]acetyl]amino]acetyl]amino]butanoylamino]hexanoylamino]acetate is sourced from PubChem (CID 142091007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).