(2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C29H32N4O4 — CID 70312234

IUPAC(2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCC1=CC(NCc2cc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)on2)=NCC1
InChIInChI=1S/C29H32N4O4/c1-17-9-10-30-26(13-17)31-16-23-15-25(37-33-23)22-7-5-21(6-8-22)14-24(29(35)36)32-28(34)27-19(3)11-18(2)12-20(27)4/h5-8,11-13,15,24H,9-10,14,16H2,1-4H3,(H,30,31)(H,32,34)(H,35,36)/t24-/m0/s1
InChIKeyJUMPYTYFBZPOFK-DEOSSOPVSA-N
MW500.60 g/mol
LogP4.53
Rot. Bonds8

About (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 70312234) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID70312234
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCC1=CC(NCc2cc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)on2)=NCC1
InChIInChI=1S/C29H32N4O4/c1-17-9-10-30-26(13-17)31-16-23-15-25(37-33-23)22-7-5-21(6-8-22)14-24(29(35)36)32-28(34)27-19(3)11-18(2)12-20(27)4/h5-8,11-13,15,24H,9-10,14,16H2,1-4H3,(H,30,31)(H,32,34)(H,35,36)/t24-/m0/s1
InChIKeyJUMPYTYFBZPOFK-DEOSSOPVSA-N
XLogP4.53
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 70312234) is (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is CC1=CC(NCc2cc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)on2)=NCC1.
What is the InChIKey of (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is JUMPYTYFBZPOFK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-17-9-10-30-26(13-17)31-16-23-15-25(37-33-23)22-7-5-21(6-8-22)14-24(29(35)36)32-28(34)27-19(3)11-18(2)12-20(27)4/h5-8,11-13,15,24H,9-10,14,16H2,1-4H3,(H,30,31)(H,32,34)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[[(4-methyl-2,3-dihydropyridin-6-yl)amino]methyl]-1,2-oxazol-5-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 70312234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).