4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid

C39H51N3O8 — CID 10532656

IUPAC4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid
SMILESO=C(O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C39H51N3O8/c43-36(40-26-12-4-13-27-42(38(45)24-25-39(46)47)50-32-35-20-10-3-11-21-35)22-23-37(44)41(49-31-34-18-8-2-9-19-34)28-14-5-15-29-48-30-33-16-6-1-7-17-33/h1-3,6-11,16-21H,4-5,12-15,22-32H2,(H,40,43)(H,46,47)
InChIKeySDALKPPUYFIBKV-UHFFFAOYSA-N
MW689.85 g/mol
LogP6.23
Rot. Bonds26

About 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid

4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid (PubChem CID 10532656) has the molecular formula C39H51N3O8 and a molecular weight of 689.85 g/mol. Its IUPAC name is 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid
PubChem CID10532656
Molecular FormulaC39H51N3O8
Molecular Weight689.85 g/mol
Exact Mass689.37
IUPAC Name4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid
SMILESO=C(O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C39H51N3O8/c43-36(40-26-12-4-13-27-42(38(45)24-25-39(46)47)50-32-35-20-10-3-11-21-35)22-23-37(44)41(49-31-34-18-8-2-9-19-34)28-14-5-15-29-48-30-33-16-6-1-7-17-33/h1-3,6-11,16-21H,4-5,12-15,22-32H2,(H,40,43)(H,46,47)
InChIKeySDALKPPUYFIBKV-UHFFFAOYSA-N
XLogP6.23
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid with MolForge

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Related Compounds

N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide
CID 10627230
benzyl N-[5-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-phenylmethoxyamino]pentyl]carbamate
CID 118391839
5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid
CID 151814442
3-(3-phenylmethoxypropanoylamino)propanoic acid
CID 75417899
2-(4-aminophenyl)-N-(4-phenylmethoxybutyl)acetamide
CID 119763496
4-[(2-phenylmethoxyacetyl)amino]butanoic acid
CID 43239307
N-[3-(diethylamino)-3-oxopropyl]-4-phenylmethoxybutanamide
CID 49381134
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
N-benzyl-4-phenylmethoxybutanamide
CID 15396752

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid?
The IUPAC name of 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid (CID 10532656) is 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid is O=C(O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid?
The InChIKey is SDALKPPUYFIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O8/c43-36(40-26-12-4-13-27-42(38(45)24-25-39(46)47)50-32-35-20-10-3-11-21-35)22-23-37(44)41(49-31-34-18-8-2-9-19-34)28-14-5-15-29-48-30-33-16-6-1-7-17-33/h1-3,6-11,16-21H,4-5,12-15,22-32H2,(H,40,43)(H,46,47).
What are the key properties of 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid?
4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid has a molecular weight of 689.85 g/mol, XLogP of 6.23, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid is sourced from PubChem (CID 10532656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).