(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide

C25H33FN2O4 — CID 100573954

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H33FN2O4/c1-6-17(2)27-25(30)18(3)28(16-20-7-11-21(26)12-8-20)24(29)14-10-19-9-13-22(31-4)23(15-19)32-5/h7-9,11-13,15,17-18H,6,10,14,16H2,1-5H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyOASWAQWXTFVNBH-ROUUACIJSA-N
MW444.55 g/mol
LogP4.11
Rot. Bonds11

About (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide

(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 100573954) has the molecular formula C25H33FN2O4 and a molecular weight of 444.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID100573954
Molecular FormulaC25H33FN2O4
Molecular Weight444.55 g/mol
Exact Mass444.24
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C25H33FN2O4/c1-6-17(2)27-25(30)18(3)28(16-20-7-11-21(26)12-8-20)24(29)14-10-19-9-13-22(31-4)23(15-19)32-5/h7-9,11-13,15,17-18H,6,10,14,16H2,1-5H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyOASWAQWXTFVNBH-ROUUACIJSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]propanamide
CID 100530655
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100574041
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100572122
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100574068
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582462
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572188
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]propanamide
CID 100547932
(2S)-2-[benzyl-[3-(3,4-diethoxyphenyl)propanoyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100522007
N-cyclopentyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132615461
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-propanoylamino]propanamide
CID 100575272
(2R)-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516656

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (CID 100573954) is (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is OASWAQWXTFVNBH-ROUUACIJSA-N. The full InChI is InChI=1S/C25H33FN2O4/c1-6-17(2)27-25(30)18(3)28(16-20-7-11-21(26)12-8-20)24(29)14-10-19-9-13-22(31-4)23(15-19)32-5/h7-9,11-13,15,17-18H,6,10,14,16H2,1-5H3,(H,27,30)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 444.55 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100573954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).