(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide

C26H35N3O3 — CID 156595848

IUPAC(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H35N3O3/c1-20(2)17-24(28-21(3)30)26(32)27-16-10-15-25(31)29(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,20,24H,10,15-19H2,1-3H3,(H,27,32)(H,28,30)/t24-/m0/s1
InChIKeyMNNDZIPYAJYNPV-DEOSSOPVSA-N
MW437.58 g/mol
LogP3.66
Rot. Bonds12

About (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide

(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide (PubChem CID 156595848) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
PubChem CID156595848
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H35N3O3/c1-20(2)17-24(28-21(3)30)26(32)27-16-10-15-25(31)29(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,20,24H,10,15-19H2,1-3H3,(H,27,32)(H,28,30)/t24-/m0/s1
InChIKeyMNNDZIPYAJYNPV-DEOSSOPVSA-N
XLogP3.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N,N-dibenzyl-4-trimethylsilylbutanamide
CID 16744462
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 101146922
N-[4-[benzyl(furan-2-ylmethyl)amino]-4-oxobutyl]furan-2-carboxamide
CID 37429112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide (CID 156595848) is (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?
The InChIKey is MNNDZIPYAJYNPV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20(2)17-24(28-21(3)30)26(32)27-16-10-15-25(31)29(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,20,24H,10,15-19H2,1-3H3,(H,27,32)(H,28,30)/t24-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide?
(2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide has a molecular weight of 437.58 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[4-(dibenzylamino)-4-oxobutyl]-4-methylpentanamide is sourced from PubChem (CID 156595848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).