2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid

C32H32FN5O8 — CID 118956939

IUPAC2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid
SMILESCn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CC(N(CC(=O)O)CC(=O)O)C3)C2=O)cn1
InChIInChI=1S/C32H32FN5O8/c1-35-15-22(13-34-35)20-4-7-26-21(10-20)8-9-32(26)30(44)38(31(45)46-32)16-27(39)37(14-19-2-5-23(33)6-3-19)25-11-24(12-25)36(17-28(40)41)18-29(42)43/h2-7,10,13,15,24-25H,8-9,11-12,14,16-18H2,1H3,(H,40,41)(H,42,43)/t24?,25?,32-/m1/s1
InChIKeyQGWCCFGPVFXJFK-MKEJWXONSA-N
MW633.63 g/mol
LogP2.38
Rot. Bonds11

About 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid

2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 118956939) has the molecular formula C32H32FN5O8 and a molecular weight of 633.63 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid
PubChem CID118956939
Molecular FormulaC32H32FN5O8
Molecular Weight633.63 g/mol
Exact Mass633.22
IUPAC Name2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid
SMILESCn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CC(N(CC(=O)O)CC(=O)O)C3)C2=O)cn1
InChIInChI=1S/C32H32FN5O8/c1-35-15-22(13-34-35)20-4-7-26-21(10-20)8-9-32(26)30(44)38(31(45)46-32)16-27(39)37(14-19-2-5-23(33)6-3-19)25-11-24(12-25)36(17-28(40)41)18-29(42)43/h2-7,10,13,15,24-25H,8-9,11-12,14,16-18H2,1H3,(H,40,41)(H,42,43)/t24?,25?,32-/m1/s1
InChIKeyQGWCCFGPVFXJFK-MKEJWXONSA-N
XLogP2.38
TPSA162.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.63
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid (CID 118956939) is 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid is Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3CC(N(CC(=O)O)CC(=O)O)C3)C2=O)cn1.
What is the InChIKey of 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is QGWCCFGPVFXJFK-MKEJWXONSA-N. The full InChI is InChI=1S/C32H32FN5O8/c1-35-15-22(13-34-35)20-4-7-26-21(10-20)8-9-32(26)30(44)38(31(45)46-32)16-27(39)37(14-19-2-5-23(33)6-3-19)25-11-24(12-25)36(17-28(40)41)18-29(42)43/h2-7,10,13,15,24-25H,8-9,11-12,14,16-18H2,1H3,(H,40,41)(H,42,43)/t24?,25?,32-/m1/s1.
What are the key properties of 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid?
2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 633.63 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(1-methylpyrazol-4-yl)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 118956939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).