benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate

C31H50N2O8 — CID 135337820

IUPACbenzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CN(CCCC(=O)OCc1ccccc1)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C31H50N2O8/c1-29(2,3)39-26(35)20-32(17-13-16-25(34)38-23-24-14-11-10-12-15-24)18-19-33(21-27(36)40-30(4,5)6)22-28(37)41-31(7,8)9/h10-12,14-15H,13,16-23H2,1-9H3
InChIKeyURNRWBZNPPTFMQ-UHFFFAOYSA-N
MW578.75 g/mol
LogP4.14
Rot. Bonds15

About benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate

benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate (PubChem CID 135337820) has the molecular formula C31H50N2O8 and a molecular weight of 578.75 g/mol. Its IUPAC name is benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
PubChem CID135337820
Molecular FormulaC31H50N2O8
Molecular Weight578.75 g/mol
Exact Mass578.36
IUPAC Namebenzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CN(CCCC(=O)OCc1ccccc1)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C31H50N2O8/c1-29(2,3)39-26(35)20-32(17-13-16-25(34)38-23-24-14-11-10-12-15-24)18-19-33(21-27(36)40-30(4,5)6)22-28(37)41-31(7,8)9/h10-12,14-15H,13,16-23H2,1-9H3
InChIKeyURNRWBZNPPTFMQ-UHFFFAOYSA-N
XLogP4.14
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[2-[2-[(2-oxo-2-phenylmethoxyethyl)-phenylmethoxycarbonylamino]ethoxy]ethoxy]ethyl]amino]acetate
CID 11104280
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
CID 91201877
4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 101043485
4-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoic acid
CID 71382387
benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
CID 140557746
benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate
CID 70253619
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
The IUPAC name of 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) is benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate.
What is the SMILES notation for benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
The canonical SMILES for benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate is CC(C)(C)OC(=O)CN(CCCC(=O)OCc1ccccc1)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
The InChIKey is URNRWBZNPPTFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O8/c1-29(2,3)39-26(35)20-32(17-13-16-25(34)38-23-24-14-11-10-12-15-24)18-19-33(21-27(36)40-30(4,5)6)22-28(37)41-31(7,8)9/h10-12,14-15H,13,16-23H2,1-9H3.
What are the key properties of benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate has a molecular weight of 578.75 g/mol, XLogP of 4.14, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 135337820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).