(3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

C28H28N2O5 — CID 44581194

IUPAC(3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-35-25-15-9-8-14-22(25)24(31)16-17-26(32)30-23(18-20-10-4-2-5-11-20)27(33)28(34)29-19-21-12-6-3-7-13-21/h2-15,23H,16-19H2,1H3,(H,29,34)(H,30,32)/t23-/m0/s1
InChIKeyOHDHODFHJKXVRE-QHCPKHFHSA-N
MW472.54 g/mol
LogP3.27
Rot. Bonds12

About (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide

(3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 44581194) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID44581194
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name(3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide
SMILESCOc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C28H28N2O5/c1-35-25-15-9-8-14-22(25)24(31)16-17-26(32)30-23(18-20-10-4-2-5-11-20)27(33)28(34)29-19-21-12-6-3-7-13-21/h2-15,23H,16-19H2,1H3,(H,29,34)(H,30,32)/t23-/m0/s1
InChIKeyOHDHODFHJKXVRE-QHCPKHFHSA-N
XLogP3.27
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

PF-429242
CID 23661637
2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 808577
N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 1928169
N-(4-methoxyphenethyl)benzamide
CID 3083797
2-Methoxy-N-(3-methyl-2-phenyl-butyl)-benzamide
CID 44270882
N,N-Diethyl-4-[(2-methoxy-phenyl)-piperidin-4-ylidene-methyl]-benzamide
CID 10809678
2-ethoxy-N-{2-[(2-ethoxybenzoyl)amino]ethyl}benzamide
CID 1769368
2-Methoxy-N-(phenylmethyl)benzamide
CID 700577
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxybenzyl)propanamide
CID 757368
N-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)acetamide
CID 2729533
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797003
N-(1-benzylpiperidin-4-yl)-2-ethoxybenzamide
CID 8181355

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide (CID 44581194) is (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is COc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is OHDHODFHJKXVRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-35-25-15-9-8-14-22(25)24(31)16-17-26(32)30-23(18-20-10-4-2-5-11-20)27(33)28(34)29-19-21-12-6-3-7-13-21/h2-15,23H,16-19H2,1H3,(H,29,34)(H,30,32)/t23-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide?
(3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 472.54 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[[4-(2-methoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 44581194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).