(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

C29H30N4O4 — CID 10028864

IUPAC(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C29H30N4O4/c1-19-12-14-30-29(31-19)33-17-23(25(18-33)28(34)35)16-21-8-10-24(11-9-21)36-15-13-26-20(2)37-27(32-26)22-6-4-3-5-7-22/h3-12,14,23,25H,13,15-18H2,1-2H3,(H,34,35)/t23-,25+/m1/s1
InChIKeyHUAMACBYFQRBSO-NOZRDPDXSA-N
MW498.58 g/mol
LogP4.75
Rot. Bonds9

About (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 10028864) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID10028864
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C29H30N4O4/c1-19-12-14-30-29(31-19)33-17-23(25(18-33)28(34)35)16-21-8-10-24(11-9-21)36-15-13-26-20(2)37-27(32-26)22-6-4-3-5-7-22/h3-12,14,23,25H,13,15-18H2,1-2H3,(H,34,35)/t23-,25+/m1/s1
InChIKeyHUAMACBYFQRBSO-NOZRDPDXSA-N
XLogP4.75
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid (CID 10028864) is (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is Cc1ccnc(N2C[C@@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H](C(=O)O)C2)n1.
What is the InChIKey of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HUAMACBYFQRBSO-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-19-12-14-30-29(31-19)33-17-23(25(18-33)28(34)35)16-21-8-10-24(11-9-21)36-15-13-26-20(2)37-27(32-26)22-6-4-3-5-7-22/h3-12,14,23,25H,13,15-18H2,1-2H3,(H,34,35)/t23-,25+/m1/s1.
What are the key properties of (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(4-methylpyrimidin-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10028864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).