4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

C37H47N3O11 — CID 22951662

IUPAC4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C37H47N3O11/c1-2-3-7-20-38-36(44)32(21-27-12-16-30(17-13-27)51-31(24-49-46)25-50-47)40-37(45)33(39-34(41)18-19-35(42)43)22-26-10-14-29(15-11-26)48-23-28-8-5-4-6-9-28/h4-6,8-17,31-33,46-47H,2-3,7,18-25H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43)
InChIKeyGAWFQTRFDIAEMZ-UHFFFAOYSA-N
MW709.79 g/mol
LogP3.92
Rot. Bonds24

About 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22951662) has the molecular formula C37H47N3O11 and a molecular weight of 709.79 g/mol. Its IUPAC name is 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID22951662
Molecular FormulaC37H47N3O11
Molecular Weight709.79 g/mol
Exact Mass709.32
IUPAC Name4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C37H47N3O11/c1-2-3-7-20-38-36(44)32(21-27-12-16-30(17-13-27)51-31(24-49-46)25-50-47)40-37(45)33(39-34(41)18-19-35(42)43)22-26-10-14-29(15-11-26)48-23-28-8-5-4-6-9-28/h4-6,8-17,31-33,46-47H,2-3,7,18-25H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43)
InChIKeyGAWFQTRFDIAEMZ-UHFFFAOYSA-N
XLogP3.92
TPSA201.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.79
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951651
N-[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 22951749
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
4-[[1-[[3-[4-(2-hydroperoxyethoxy)-3-(hydroperoxymethyl)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22084035
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
2-[4-[(2S)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 10929612
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951759
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
CID 10919597
N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 14608133
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 3075205
tert-butyl N-[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 22951760

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid (CID 22951662) is 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid is CCCCCNC(=O)C(Cc1ccc(OC(COO)COO)cc1)NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GAWFQTRFDIAEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O11/c1-2-3-7-20-38-36(44)32(21-27-12-16-30(17-13-27)51-31(24-49-46)25-50-47)40-37(45)33(39-34(41)18-19-35(42)43)22-26-10-14-29(15-11-26)48-23-28-8-5-4-6-9-28/h4-6,8-17,31-33,46-47H,2-3,7,18-25H2,1H3,(H,38,44)(H,39,41)(H,40,45)(H,42,43).
What are the key properties of 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 709.79 g/mol, XLogP of 3.92, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22951662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).