3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide

C30H38N4O5 — CID 102246552

IUPAC3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(=O)NCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C30H38N4O5/c1-21(28(37)30(39)33-25-16-10-5-11-17-25)32-29(38)26(18-23-12-6-3-7-13-23)34(27(36)19-31-22(2)35)20-24-14-8-4-9-15-24/h3-4,6-9,12-15,21,25-26H,5,10-11,16-20H2,1-2H3,(H,31,35)(H,32,38)(H,33,39)
InChIKeyDSEVPPJADORFQA-UHFFFAOYSA-N
MW534.66 g/mol
LogP2.29
Rot. Bonds12

About 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide

3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (PubChem CID 102246552) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.

Molecular Properties

Compound Name3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
PubChem CID102246552
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(=O)NCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C30H38N4O5/c1-21(28(37)30(39)33-25-16-10-5-11-17-25)32-29(38)26(18-23-12-6-3-7-13-23)34(27(36)19-31-22(2)35)20-24-14-8-4-9-15-24/h3-4,6-9,12-15,21,25-26H,5,10-11,16-20H2,1-2H3,(H,31,35)(H,32,38)(H,33,39)
InChIKeyDSEVPPJADORFQA-UHFFFAOYSA-N
XLogP2.29
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246560
3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246564
3-[[2-[[2-[[3-(benzylamino)-3-oxopropyl]amino]acetyl]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246573
(2R)-2-[benzyl(3-phenylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571887
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263599

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The IUPAC name of 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (CID 102246552) is 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.
What is the SMILES notation for 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The canonical SMILES for 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is CC(=O)NCC(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The InChIKey is DSEVPPJADORFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-21(28(37)30(39)33-25-16-10-5-11-17-25)32-29(38)26(18-23-12-6-3-7-13-23)34(27(36)19-31-22(2)35)20-24-14-8-4-9-15-24/h3-4,6-9,12-15,21,25-26H,5,10-11,16-20H2,1-2H3,(H,31,35)(H,32,38)(H,33,39).
What are the key properties of 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide has a molecular weight of 534.66 g/mol, XLogP of 2.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is sourced from PubChem (CID 102246552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).