benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate

C32H37NO6 — CID 134252022

IUPACbenzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
SMILESO=C(CCCN(CCCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H37NO6/c34-30(37-24-27-12-4-1-5-13-27)18-10-21-33(23-20-32(36)39-26-29-16-8-3-9-17-29)22-11-19-31(35)38-25-28-14-6-2-7-15-28/h1-9,12-17H,10-11,18-26H2
InChIKeySJVHFUKWGNBCAJ-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.47
Rot. Bonds17

About benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate

benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate (PubChem CID 134252022) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
PubChem CID134252022
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Namebenzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
SMILESO=C(CCCN(CCCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H37NO6/c34-30(37-24-27-12-4-1-5-13-27)18-10-21-33(23-20-32(36)39-26-29-16-8-3-9-17-29)22-11-19-31(35)38-25-28-14-6-2-7-15-28/h1-9,12-17H,10-11,18-26H2
InChIKeySJVHFUKWGNBCAJ-UHFFFAOYSA-N
XLogP5.47
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate?
The IUPAC name of benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate (CID 134252022) is benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate.
What is the SMILES notation for benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate?
The canonical SMILES for benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate is O=C(CCCN(CCCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate?
The InChIKey is SJVHFUKWGNBCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c34-30(37-24-27-12-4-1-5-13-27)18-10-21-33(23-20-32(36)39-26-29-16-8-3-9-17-29)22-11-19-31(35)38-25-28-14-6-2-7-15-28/h1-9,12-17H,10-11,18-26H2.
What are the key properties of benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate?
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate has a molecular weight of 531.65 g/mol, XLogP of 5.47, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate is sourced from PubChem (CID 134252022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).