2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide

C38H41FN4O4 — CID 11764684

IUPAC2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide
SMILESCCC[C@@H]1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NCc2ccccc2)CCN1C(=O)C(Cc1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C38H41FN4O4/c1-3-9-34-38(47)43(21-20-42(34)37(46)33(41-26(2)44)23-27-15-18-32(39)19-16-27)35(36(45)40-25-28-10-5-4-6-11-28)24-29-14-17-30-12-7-8-13-31(30)22-29/h4-8,10-19,22,33-35H,3,9,20-21,23-25H2,1-2H3,(H,40,45)(H,41,44)/t33?,34-,35?/m1/s1
InChIKeyGSQGUSLDRRLBNH-WLSBVVGSSA-N
MW636.77 g/mol
LogP4.79
Rot. Bonds12

About 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide

2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide (PubChem CID 11764684) has the molecular formula C38H41FN4O4 and a molecular weight of 636.77 g/mol. Its IUPAC name is 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide
PubChem CID11764684
Molecular FormulaC38H41FN4O4
Molecular Weight636.77 g/mol
Exact Mass636.31
IUPAC Name2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide
SMILESCCC[C@@H]1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NCc2ccccc2)CCN1C(=O)C(Cc1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C38H41FN4O4/c1-3-9-34-38(47)43(21-20-42(34)37(46)33(41-26(2)44)23-27-15-18-32(39)19-16-27)35(36(45)40-25-28-10-5-4-6-11-28)24-29-14-17-30-12-7-8-13-31(30)22-29/h4-8,10-19,22,33-35H,3,9,20-21,23-25H2,1-2H3,(H,40,45)(H,41,44)/t33?,34-,35?/m1/s1
InChIKeyGSQGUSLDRRLBNH-WLSBVVGSSA-N
XLogP4.79
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide?
The IUPAC name of 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide (CID 11764684) is 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide?
The canonical SMILES for 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide is CCC[C@@H]1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)NCc2ccccc2)CCN1C(=O)C(Cc1ccc(F)cc1)NC(C)=O.
What is the InChIKey of 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide?
The InChIKey is GSQGUSLDRRLBNH-WLSBVVGSSA-N. The full InChI is InChI=1S/C38H41FN4O4/c1-3-9-34-38(47)43(21-20-42(34)37(46)33(41-26(2)44)23-27-15-18-32(39)19-16-27)35(36(45)40-25-28-10-5-4-6-11-28)24-29-14-17-30-12-7-8-13-31(30)22-29/h4-8,10-19,22,33-35H,3,9,20-21,23-25H2,1-2H3,(H,40,45)(H,41,44)/t33?,34-,35?/m1/s1.
What are the key properties of 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide?
2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide has a molecular weight of 636.77 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-benzyl-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 11764684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).