(2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid

C29H38FN3O5 — CID 86766196

IUPAC(2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid
SMILESCc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1CC(=O)NCc1ccc(O[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C29H38FN3O5/c1-18(2)28(29(36)37)38-25-10-7-20(8-11-25)17-32-26(34)16-24-5-4-12-33(24)27(35)15-23(31)14-21-13-22(30)9-6-19(21)3/h6-11,13,18,23-24,28H,4-5,12,14-17,31H2,1-3H3,(H,32,34)(H,36,37)/t23-,24+,28-/m1/s1
InChIKeyZFEAKGDRRAQPLJ-FMGHJNRGSA-N
MW527.64 g/mol
LogP3.58
Rot. Bonds12

About (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid

(2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid (PubChem CID 86766196) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid
PubChem CID86766196
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Name(2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid
SMILESCc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1CC(=O)NCc1ccc(O[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C29H38FN3O5/c1-18(2)28(29(36)37)38-25-10-7-20(8-11-25)17-32-26(34)16-24-5-4-12-33(24)27(35)15-23(31)14-21-13-22(30)9-6-19(21)3/h6-11,13,18,23-24,28H,4-5,12,14-17,31H2,1-3H3,(H,32,34)(H,36,37)/t23-,24+,28-/m1/s1
InChIKeyZFEAKGDRRAQPLJ-FMGHJNRGSA-N
XLogP3.58
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid (CID 86766196) is (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid is Cc1ccc(F)cc1C[C@@H](N)CC(=O)N1CCC[C@H]1CC(=O)NCc1ccc(O[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
The InChIKey is ZFEAKGDRRAQPLJ-FMGHJNRGSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-18(2)28(29(36)37)38-25-10-7-20(8-11-25)17-32-26(34)16-24-5-4-12-33(24)27(35)15-23(31)14-21-13-22(30)9-6-19(21)3/h6-11,13,18,23-24,28H,4-5,12,14-17,31H2,1-3H3,(H,32,34)(H,36,37)/t23-,24+,28-/m1/s1.
What are the key properties of (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid?
(2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid has a molecular weight of 527.64 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[[2-[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-methylphenyl)butanoyl]pyrrolidin-2-yl]acetyl]amino]methyl]phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 86766196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).