[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid

C27H29FN6O9S — CID 118957419

IUPAC[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2(C)CN(S(=O)(=O)NC(=O)O)C2)C1=O
InChIInChI=1S/C27H29FN6O9S/c1-26(14-32(15-26)44(41,42)31-24(38)39)34(12-16-3-5-18(28)6-4-16)21(35)13-33-22(36)27(43-25(33)40)10-9-17-11-19(7-8-20(17)27)30-23(37)29-2/h3-8,11,31H,9-10,12-15H2,1-2H3,(H,38,39)(H2,29,30,37)/t27-/m1/s1
InChIKeySHCVARZZNPRGBK-HHHXNRCGSA-N
MW632.63 g/mol
LogP1.31
Rot. Bonds8

About [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid

[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid (PubChem CID 118957419) has the molecular formula C27H29FN6O9S and a molecular weight of 632.63 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid
PubChem CID118957419
Molecular FormulaC27H29FN6O9S
Molecular Weight632.63 g/mol
Exact Mass632.17
IUPAC Name[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2(C)CN(S(=O)(=O)NC(=O)O)C2)C1=O
InChIInChI=1S/C27H29FN6O9S/c1-26(14-32(15-26)44(41,42)31-24(38)39)34(12-16-3-5-18(28)6-4-16)21(35)13-33-22(36)27(43-25(33)40)10-9-17-11-19(7-8-20(17)27)30-23(37)29-2/h3-8,11,31H,9-10,12-15H2,1-2H3,(H,38,39)(H2,29,30,37)/t27-/m1/s1
InChIKeySHCVARZZNPRGBK-HHHXNRCGSA-N
XLogP1.31
TPSA194.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.63
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(3S)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 171904153
N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(3R)-1-methylsulfonylpyrrolidin-3-yl]acetamide
CID 118958134
3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclobutane-1-carboxylic acid
CID 118956923
ethyl-[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]azetidin-1-yl]sulfonylcarbamic acid
CID 135205119
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-N-[(4-fluorophenyl)methyl]-2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118957994
2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
CID 118957658
N-(2,2-difluorocyclopentyl)-N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118957986
N-[(4-fluorophenyl)methyl]-N-(3-methoxycyclobutyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetamide
CID 118957630
[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]carbamoylsulfamic acid
CID 118956977
1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146633775
tert-butyl 4-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 118957242
[(3R)-3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]pyrrolidin-1-yl]methanesulfinate
CID 135204374

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid?
The IUPAC name of [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid (CID 118957419) is [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid.
What is the SMILES notation for [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid?
The canonical SMILES for [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2(C)CN(S(=O)(=O)NC(=O)O)C2)C1=O.
What is the InChIKey of [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid?
The InChIKey is SHCVARZZNPRGBK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29FN6O9S/c1-26(14-32(15-26)44(41,42)31-24(38)39)34(12-16-3-5-18(28)6-4-16)21(35)13-33-22(36)27(43-25(33)40)10-9-17-11-19(7-8-20(17)27)30-23(37)29-2/h3-8,11,31H,9-10,12-15H2,1-2H3,(H,38,39)(H2,29,30,37)/t27-/m1/s1.
What are the key properties of [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid?
[3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid has a molecular weight of 632.63 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methyl-[2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]amino]-3-methylazetidin-1-yl]sulfonylcarbamic acid is sourced from PubChem (CID 118957419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).