tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate

C32H38FN5O7 — CID 118957917

IUPACtert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)CC2CCCN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C32H38FN5O7/c1-31(2,3)44-29(42)37-15-5-6-24(37)18-36(17-20-7-9-22(33)10-8-20)26(39)19-38-27(40)32(45-30(38)43)14-13-21-16-23(11-12-25(21)32)35-28(41)34-4/h7-12,16,24H,5-6,13-15,17-19H2,1-4H3,(H2,34,35,41)/t24?,32-/m1/s1
InChIKeyJQEURAJHUBIZNW-AJLMHGPESA-N
MW623.68 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 118957917) has the molecular formula C32H38FN5O7 and a molecular weight of 623.68 g/mol. Its IUPAC name is tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID118957917
Molecular FormulaC32H38FN5O7
Molecular Weight623.68 g/mol
Exact Mass623.28
IUPAC Nametert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)CC2CCCN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C32H38FN5O7/c1-31(2,3)44-29(42)37-15-5-6-24(37)18-36(17-20-7-9-22(33)10-8-20)26(39)19-38-27(40)32(45-30(38)43)14-13-21-16-23(11-12-25(21)32)35-28(41)34-4/h7-12,16,24H,5-6,13-15,17-19H2,1-4H3,(H2,34,35,41)/t24?,32-/m1/s1
InChIKeyJQEURAJHUBIZNW-AJLMHGPESA-N
XLogP4.13
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate (CID 118957917) is tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)CC2CCCN2C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JQEURAJHUBIZNW-AJLMHGPESA-N. The full InChI is InChI=1S/C32H38FN5O7/c1-31(2,3)44-29(42)37-15-5-6-24(37)18-36(17-20-7-9-22(33)10-8-20)26(39)19-38-27(40)32(45-30(38)43)14-13-21-16-23(11-12-25(21)32)35-28(41)34-4/h7-12,16,24H,5-6,13-15,17-19H2,1-4H3,(H2,34,35,41)/t24?,32-/m1/s1.
What are the key properties of tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 623.68 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118957917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).