(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide

C33H36N2O2 — CID 100584985

IUPAC(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C33H36N2O2/c1-2-3-23-34-33(37)31(24-26-13-6-4-7-14-26)35(25-27-15-8-5-9-16-27)32(36)22-21-29-19-12-18-28-17-10-11-20-30(28)29/h4-20,31H,2-3,21-25H2,1H3,(H,34,37)/t31-/m0/s1
InChIKeyGLGCATBWYPGDLC-HKBQPEDESA-N
MW492.66 g/mol
LogP6.33
Rot. Bonds12

About (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide

(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide (PubChem CID 100584985) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
PubChem CID100584985
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C33H36N2O2/c1-2-3-23-34-33(37)31(24-26-13-6-4-7-14-26)35(25-27-15-8-5-9-16-27)32(36)22-21-29-19-12-18-28-17-10-11-20-30(28)29/h4-20,31H,2-3,21-25H2,1H3,(H,34,37)/t31-/m0/s1
InChIKeyGLGCATBWYPGDLC-HKBQPEDESA-N
XLogP6.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide (CID 100584985) is (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
The InChIKey is GLGCATBWYPGDLC-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36N2O2/c1-2-3-23-34-33(37)31(24-26-13-6-4-7-14-26)35(25-27-15-8-5-9-16-27)32(36)22-21-29-19-12-18-28-17-10-11-20-30(28)29/h4-20,31H,2-3,21-25H2,1H3,(H,34,37)/t31-/m0/s1.
What are the key properties of (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide has a molecular weight of 492.66 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100584985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).