(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C28H34FN3O5 — CID 169551258

IUPAC(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](CCC(=O)O)NC(=O)C)F
InChIInChI=1S/C28H34FN3O5/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)31-27(36)24-15-22(29)16-32(24)28(37)23(30-18(3)33)13-14-25(34)35/h4-12,17,22-24,26H,13-16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/t22-,23-,24+,26+/m1/s1
InChIKeyBXCLYNWWEABXSO-BIATYSSJSA-N
MW511.60 g/mol
LogP3.20
Rot. Bonds10

About (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 169551258) has the molecular formula C28H34FN3O5 and a molecular weight of 511.60 g/mol. Its IUPAC name is (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID169551258
Molecular FormulaC28H34FN3O5
Molecular Weight511.60 g/mol
Exact Mass511.25
IUPAC Name(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](CCC(=O)O)NC(=O)C)F
InChIInChI=1S/C28H34FN3O5/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)31-27(36)24-15-22(29)16-32(24)28(37)23(30-18(3)33)13-14-25(34)35/h4-12,17,22-24,26H,13-16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/t22-,23-,24+,26+/m1/s1
InChIKeyBXCLYNWWEABXSO-BIATYSSJSA-N
XLogP3.20
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity808

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 169551258) is (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(C)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](CCC(=O)O)NC(=O)C)F.
What is the InChIKey of (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is BXCLYNWWEABXSO-BIATYSSJSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)31-27(36)24-15-22(29)16-32(24)28(37)23(30-18(3)33)13-14-25(34)35/h4-12,17,22-24,26H,13-16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/t22-,23-,24+,26+/m1/s1.
What are the key properties of (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 511.60 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 169551258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).