N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide

C34H49N5O5 — CID 102246574

IUPACN-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide
SMILESCC(C)CCN(C(=O)CNCCC(=O)NCc1ccccc1)C(CC(C)C)C(=O)NC(C)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C34H49N5O5/c1-24(2)17-19-39(31(41)23-35-18-16-30(40)36-21-27-12-8-6-9-13-27)29(20-25(3)4)33(43)38-26(5)32(42)34(44)37-22-28-14-10-7-11-15-28/h6-15,24-26,29,35H,16-23H2,1-5H3,(H,36,40)(H,37,44)(H,38,43)
InChIKeyLUMABWXFFHODKM-UHFFFAOYSA-N
MW607.80 g/mol
LogP2.96
Rot. Bonds19

About N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide

N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide (PubChem CID 102246574) has the molecular formula C34H49N5O5 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide
PubChem CID102246574
Molecular FormulaC34H49N5O5
Molecular Weight607.80 g/mol
Exact Mass607.37
IUPAC NameN-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide
SMILESCC(C)CCN(C(=O)CNCCC(=O)NCc1ccccc1)C(CC(C)C)C(=O)NC(C)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C34H49N5O5/c1-24(2)17-19-39(31(41)23-35-18-16-30(40)36-21-27-12-8-6-9-13-27)29(20-25(3)4)33(43)38-26(5)32(42)34(44)37-22-28-14-10-7-11-15-28/h6-15,24-26,29,35H,16-23H2,1-5H3,(H,36,40)(H,37,44)(H,38,43)
InChIKeyLUMABWXFFHODKM-UHFFFAOYSA-N
XLogP2.96
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.80
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246573
N-benzyl-3-(2-hydroxypropylamino)propanamide
CID 54048354
N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
CID 113141113
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
2-(benzylamino)-N-(2-methylpropyl)-N-propan-2-ylacetamide
CID 23588121
ethyl (3R)-5-[[(2R)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-butylamino]-5-oxo-3-phenylpentanoate
CID 101424212
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
N-[(3-methylphenyl)methyl]-3-(2-methylpropylamino)propanamide
CID 109012751
[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
CID 53427567
N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
N-benzyl-4-fluoro-7-oxooctanamide
CID 154713599
3-(benzylcarbamoylamino)-N-(1-phenylethyl)propanamide
CID 42698521

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide?
The IUPAC name of N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide (CID 102246574) is N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide.
What is the SMILES notation for N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide?
The canonical SMILES for N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide is CC(C)CCN(C(=O)CNCCC(=O)NCc1ccccc1)C(CC(C)C)C(=O)NC(C)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide?
The InChIKey is LUMABWXFFHODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O5/c1-24(2)17-19-39(31(41)23-35-18-16-30(40)36-21-27-12-8-6-9-13-27)29(20-25(3)4)33(43)38-26(5)32(42)34(44)37-22-28-14-10-7-11-15-28/h6-15,24-26,29,35H,16-23H2,1-5H3,(H,36,40)(H,37,44)(H,38,43).
What are the key properties of N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide?
N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide has a molecular weight of 607.80 g/mol, XLogP of 2.96, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-3,4-dioxobutan-2-yl]-2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-4-methylpentanamide is sourced from PubChem (CID 102246574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).