4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid

C38H45N3O14 — CID 147993414

IUPAC4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1cc(OCC(O)NCCCC(=O)O)cc(-c2cc(OCC(=O)NCCCC(=O)O)cc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C38H45N3O14/c42-32(39-12-4-9-35(45)46)22-52-29-16-26(15-28(19-29)38(51)55-21-25-7-2-1-3-8-25)27-17-30(53-23-33(43)40-13-5-10-36(47)48)20-31(18-27)54-24-34(44)41-14-6-11-37(49)50/h1-3,7-8,15-20,33,40,43H,4-6,9-14,21-24H2,(H,39,42)(H,41,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyIVNKBRRKJKSTRV-UHFFFAOYSA-N
MW767.78 g/mol
LogP2.58
Rot. Bonds26

About 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid

4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid (PubChem CID 147993414) has the molecular formula C38H45N3O14 and a molecular weight of 767.78 g/mol. Its IUPAC name is 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid
PubChem CID147993414
Molecular FormulaC38H45N3O14
Molecular Weight767.78 g/mol
Exact Mass767.29
IUPAC Name4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)COc1cc(OCC(O)NCCCC(=O)O)cc(-c2cc(OCC(=O)NCCCC(=O)O)cc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C38H45N3O14/c42-32(39-12-4-9-35(45)46)22-52-29-16-26(15-28(19-29)38(51)55-21-25-7-2-1-3-8-25)27-17-30(53-23-33(43)40-13-5-10-36(47)48)20-31(18-27)54-24-34(44)41-14-6-11-37(49)50/h1-3,7-8,15-20,33,40,43H,4-6,9-14,21-24H2,(H,39,42)(H,41,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyIVNKBRRKJKSTRV-UHFFFAOYSA-N
XLogP2.58
TPSA256.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.78
LogP ≤ 52.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 135345436
4-[(2-phenylmethoxyacetyl)amino]butanoic acid
CID 43239307
benzyl 3-[2-[2-[4-[[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]methoxy]butanoylamino]ethylamino]-2-oxoethoxy]-5-[3,5-bis[2-[2-[4-[(3S,4S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybutanoylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
CID 167549473
benzyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]benzoate
CID 135345431
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
benzyl 3-[4-[2-[3-[4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]butylamino]-2-oxoethoxy]phenyl]benzoate
CID 163885007
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
5-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 62032120
2-(4-benzoylphenoxy)-N-(3-phenylmethoxypropyl)acetamide
CID 24682749
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7874743
diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 7917436

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid (CID 147993414) is 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid is O=C(O)CCCNC(=O)COc1cc(OCC(O)NCCCC(=O)O)cc(-c2cc(OCC(=O)NCCCC(=O)O)cc(C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid?
The InChIKey is IVNKBRRKJKSTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O14/c42-32(39-12-4-9-35(45)46)22-52-29-16-26(15-28(19-29)38(51)55-21-25-7-2-1-3-8-25)27-17-30(53-23-33(43)40-13-5-10-36(47)48)20-31(18-27)54-24-34(44)41-14-6-11-37(49)50/h1-3,7-8,15-20,33,40,43H,4-6,9-14,21-24H2,(H,39,42)(H,41,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid?
4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid has a molecular weight of 767.78 g/mol, XLogP of 2.58, 26 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-[3-[2-(3-carboxypropylamino)-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]-1-hydroxyethyl]amino]butanoic acid is sourced from PubChem (CID 147993414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).