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

C30H41N3O10 — CID 22084035

IUPAC4-[[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
SMILESCCCCCNC(=O)C(Cc1ccc(OCCOO)c(COO)c1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C30H41N3O10/c1-2-3-7-14-31-29(37)24(19-22-10-11-26(41-15-16-42-39)23(17-22)20-43-40)33-30(38)25(18-21-8-5-4-6-9-21)32-27(34)12-13-28(35)36/h4-6,8-11,17,24-25,39-40H,2-3,7,12-16,18-20H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)
InChIKeyUQRAXSDLVWZZPV-UHFFFAOYSA-N
MW603.67 g/mol
LogP2.47
Rot. Bonds21

About 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

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 (PubChem CID 22084035) has the molecular formula C30H41N3O10 and a molecular weight of 603.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID22084035
Molecular FormulaC30H41N3O10
Molecular Weight603.67 g/mol
Exact Mass603.28
IUPAC Name4-[[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
SMILESCCCCCNC(=O)C(Cc1ccc(OCCOO)c(COO)c1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C30H41N3O10/c1-2-3-7-14-31-29(37)24(19-22-10-11-26(41-15-16-42-39)23(17-22)20-43-40)33-30(38)25(18-21-8-5-4-6-9-21)32-27(34)12-13-28(35)36/h4-6,8-11,17,24-25,39-40H,2-3,7,12-16,18-20H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)
InChIKeyUQRAXSDLVWZZPV-UHFFFAOYSA-N
XLogP2.47
TPSA192.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-(2-hydroperoxyethoxy)-3-(hydroperoxymethyl)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
2-[4-[2-[(4-amino-4-oxobutanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476941
2-[4-[2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenoxy]butanedioic acid
CID 18476962
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
2-[[4-[(2S)-2-(3-carboxypropanoylamino)-3-oxo-3-(pentylamino)propyl]phenyl]methylidene]propanedioic acid
CID 10895614
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCNC(=O)C(Cc1ccc(OCCOO)c(COO)c1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is UQRAXSDLVWZZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O10/c1-2-3-7-14-31-29(37)24(19-22-10-11-26(41-15-16-42-39)23(17-22)20-43-40)33-30(38)25(18-21-8-5-4-6-9-21)32-27(34)12-13-28(35)36/h4-6,8-11,17,24-25,39-40H,2-3,7,12-16,18-20H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 603.67 g/mol, XLogP of 2.47, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22084035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).