2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride

C27H33ClFN3O5 — CID 138592110

IUPAC2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride
SMILESCc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OC(=O)CC(N)C(=O)O)cc4)[C@H](F)C3)C2=O)cc1.Cl
InChIInChI=1S/C27H32FN3O5.ClH/c1-17-2-4-18(5-3-17)15-31-13-11-24(26(31)33)30-12-10-21(22(28)16-30)19-6-8-20(9-7-19)36-25(32)14-23(29)27(34)35;/h2-9,21-24H,10-16,29H2,1H3,(H,34,35);1H/t21-,22+,23?,24+;/m0./s1
InChIKeyBYFQSSVDKAZZCU-FKUFVTGZSA-N
MW534.03 g/mol
LogP3.05
Rot. Bonds8

About 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride

2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride (PubChem CID 138592110) has the molecular formula C27H33ClFN3O5 and a molecular weight of 534.03 g/mol. Its IUPAC name is 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride
PubChem CID138592110
Molecular FormulaC27H33ClFN3O5
Molecular Weight534.03 g/mol
Exact Mass533.21
IUPAC Name2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride
SMILESCc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OC(=O)CC(N)C(=O)O)cc4)[C@H](F)C3)C2=O)cc1.Cl
InChIInChI=1S/C27H32FN3O5.ClH/c1-17-2-4-18(5-3-17)15-31-13-11-24(26(31)33)30-12-10-21(22(28)16-30)19-6-8-20(9-7-19)36-25(32)14-23(29)27(34)35;/h2-9,21-24H,10-16,29H2,1H3,(H,34,35);1H/t21-,22+,23?,24+;/m0./s1
InChIKeyBYFQSSVDKAZZCU-FKUFVTGZSA-N
XLogP3.05
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.03
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride (CID 138592110) is 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride is Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(OC(=O)CC(N)C(=O)O)cc4)[C@H](F)C3)C2=O)cc1.Cl.
What is the InChIKey of 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride?
The InChIKey is BYFQSSVDKAZZCU-FKUFVTGZSA-N. The full InChI is InChI=1S/C27H32FN3O5.ClH/c1-17-2-4-18(5-3-17)15-31-13-11-24(26(31)33)30-12-10-21(22(28)16-30)19-6-8-20(9-7-19)36-25(32)14-23(29)27(34)35;/h2-9,21-24H,10-16,29H2,1H3,(H,34,35);1H/t21-,22+,23?,24+;/m0./s1.
What are the key properties of 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride?
2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride has a molecular weight of 534.03 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(3S,4S)-3-fluoro-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenoxy]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 138592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).