(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C33H41FN2O4 — CID 100650733

IUPAC(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C33H41FN2O4/c1-4-7-21-35-33(38)29(22-25-13-9-8-10-14-25)36(24-27-15-11-12-16-28(27)34)32(37)20-18-26-17-19-30(39-5-2)31(23-26)40-6-3/h8-17,19,23,29H,4-7,18,20-22,24H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeyBYXODDHCYVCGQA-LJAQVGFWSA-N
MW548.70 g/mol
LogP6.11
Rot. Bonds16

About (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100650733) has the molecular formula C33H41FN2O4 and a molecular weight of 548.70 g/mol. Its IUPAC name is (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100650733
Molecular FormulaC33H41FN2O4
Molecular Weight548.70 g/mol
Exact Mass548.31
IUPAC Name(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C33H41FN2O4/c1-4-7-21-35-33(38)29(22-25-13-9-8-10-14-25)36(24-27-15-11-12-16-28(27)34)32(37)20-18-26-17-19-30(39-5-2)31(23-26)40-6-3/h8-17,19,23,29H,4-7,18,20-22,24H2,1-3H3,(H,35,38)/t29-/m0/s1
InChIKeyBYXODDHCYVCGQA-LJAQVGFWSA-N
XLogP6.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153346
(2S)-2-[(3-bromophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100670299
N-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133207264
(2R)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712194
2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-butylbutanamide
CID 132721966
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100651760
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133258593
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100614046
(2S)-N-butyl-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100652054

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100650733) is (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BYXODDHCYVCGQA-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41FN2O4/c1-4-7-21-35-33(38)29(22-25-13-9-8-10-14-25)36(24-27-15-11-12-16-28(27)34)32(37)20-18-26-17-19-30(39-5-2)31(23-26)40-6-3/h8-17,19,23,29H,4-7,18,20-22,24H2,1-3H3,(H,35,38)/t29-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 548.70 g/mol, XLogP of 6.11, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100650733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).