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

C37H44N4O5 — CID 102246560

IUPAC3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C37H44N4O5/c1-26(34(43)36(45)40-31-21-13-6-14-22-31)38-35(44)33(24-29-17-9-4-10-18-29)41(25-30-19-11-5-12-20-30)37(46)32(39-27(2)42)23-28-15-7-3-8-16-28/h3-5,7-12,15-20,26,31-33H,6,13-14,21-25H2,1-2H3,(H,38,44)(H,39,42)(H,40,45)/t26?,32-,33?/m0/s1
InChIKeyBZYXKFILDWZMGR-KUSSWHHFSA-N
MW624.78 g/mol
LogP3.90
Rot. Bonds14

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

3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (PubChem CID 102246560) has the molecular formula C37H44N4O5 and a molecular weight of 624.78 g/mol. Its IUPAC name is 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.

Molecular Properties

Compound Name3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
PubChem CID102246560
Molecular FormulaC37H44N4O5
Molecular Weight624.78 g/mol
Exact Mass624.33
IUPAC Name3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1
InChIInChI=1S/C37H44N4O5/c1-26(34(43)36(45)40-31-21-13-6-14-22-31)38-35(44)33(24-29-17-9-4-10-18-29)41(25-30-19-11-5-12-20-30)37(46)32(39-27(2)42)23-28-15-7-3-8-16-28/h3-5,7-12,15-20,26,31-33H,6,13-14,21-25H2,1-2H3,(H,38,44)(H,39,42)(H,40,45)/t26?,32-,33?/m0/s1
InChIKeyBZYXKFILDWZMGR-KUSSWHHFSA-N
XLogP3.90
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.78
LogP ≤ 53.90
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]-(3-methylbutyl)amino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246564
3-[[2-[(2-acetamidoacetyl)-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide
CID 102246552
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
2-[benzyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263660
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
(2R)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100576064
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100590102
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The IUPAC name of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide (CID 102246560) is 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide.
What is the SMILES notation for 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The canonical SMILES for 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC(C)C(=O)C(=O)NC1CCCCC1.
What is the InChIKey of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
The InChIKey is BZYXKFILDWZMGR-KUSSWHHFSA-N. The full InChI is InChI=1S/C37H44N4O5/c1-26(34(43)36(45)40-31-21-13-6-14-22-31)38-35(44)33(24-29-17-9-4-10-18-29)41(25-30-19-11-5-12-20-30)37(46)32(39-27(2)42)23-28-15-7-3-8-16-28/h3-5,7-12,15-20,26,31-33H,6,13-14,21-25H2,1-2H3,(H,38,44)(H,39,42)(H,40,45)/t26?,32-,33?/m0/s1.
What are the key properties of 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide?
3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide has a molecular weight of 624.78 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]-benzylamino]-3-phenylpropanoyl]amino]-N-cyclohexyl-2-oxobutanamide is sourced from PubChem (CID 102246560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).