2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C35H35F4N5O5 — CID 122460003

IUPAC2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1CO[C@]2(C(=O)Cc3cc(NC(=O)Nc4cccc(CN5CCCC5)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C35H35F4N5O5/c1-22(35(37,38)39)44(19-23-7-9-26(36)10-8-23)31(46)20-43-21-49-34(32(43)47)29-12-11-28(16-25(29)17-30(34)45)41-33(48)40-27-6-4-5-24(15-27)18-42-13-2-3-14-42/h4-12,15-16,22H,2-3,13-14,17-21H2,1H3,(H2,40,41,48)/t22-,34+/m0/s1
InChIKeyRLFXAXNYJHQOSF-XSJBNIOMSA-N
MW681.69 g/mol
LogP5.18
Rot. Bonds9

About 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 122460003) has the molecular formula C35H35F4N5O5 and a molecular weight of 681.69 g/mol. Its IUPAC name is 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID122460003
Molecular FormulaC35H35F4N5O5
Molecular Weight681.69 g/mol
Exact Mass681.26
IUPAC Name2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CN1CO[C@]2(C(=O)Cc3cc(NC(=O)Nc4cccc(CN5CCCC5)c4)ccc32)C1=O)C(F)(F)F
InChIInChI=1S/C35H35F4N5O5/c1-22(35(37,38)39)44(19-23-7-9-26(36)10-8-23)31(46)20-43-21-49-34(32(43)47)29-12-11-28(16-25(29)17-30(34)45)41-33(48)40-27-6-4-5-24(15-27)18-42-13-2-3-14-42/h4-12,15-16,22H,2-3,13-14,17-21H2,1H3,(H2,40,41,48)/t22-,34+/m0/s1
InChIKeyRLFXAXNYJHQOSF-XSJBNIOMSA-N
XLogP5.18
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(5R)-3-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]-2',4-dioxospiro[1,3-oxazolidine-5,1'-3H-indene]-5'-yl]-2-methylpropanamide
CID 122459899
2-[(3R)-2',4'-dioxo-6-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 134327268
N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 135204753
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetamide
CID 135205056
2-[(5R)-6'-[1-(cyanomethyl)-3,5-dimethylpyrazol-4-yl]-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135204557
cis-(1R,3S)-3-[(4-fluorophenyl)methyl-[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 122459949
2-amino-N-[3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-2',4-dioxospiro[1,3-oxazolidine-5,1'-3H-indene]-5'-yl]propanamide
CID 135203926
N-[(4-fluorophenyl)methyl]-2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 135205394
(2S)-N-[(4-fluorophenyl)methyl]-2-[[2-[(5R)-6'-(methylcarbamoylamino)-2',4-dioxospiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]acetyl]amino]propanamide
CID 122459905
2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 118957128
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-[3-[[(1R)-6'-[2-[(4-fluorophenyl)methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]-2-oxoethyl]spiro[2,3-dihydroindene-1,3'-2,5-dioxa-6-azabicyclo[2.1.1]hexane]-5-yl]carbamoylamino]phenyl]propanamide
CID 118958695

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 122460003) is 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CN1CO[C@]2(C(=O)Cc3cc(NC(=O)Nc4cccc(CN5CCCC5)c4)ccc32)C1=O)C(F)(F)F.
What is the InChIKey of 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is RLFXAXNYJHQOSF-XSJBNIOMSA-N. The full InChI is InChI=1S/C35H35F4N5O5/c1-22(35(37,38)39)44(19-23-7-9-26(36)10-8-23)31(46)20-43-21-49-34(32(43)47)29-12-11-28(16-25(29)17-30(34)45)41-33(48)40-27-6-4-5-24(15-27)18-42-13-2-3-14-42/h4-12,15-16,22H,2-3,13-14,17-21H2,1H3,(H2,40,41,48)/t22-,34+/m0/s1.
What are the key properties of 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 681.69 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2',4-dioxo-6'-[[3-(pyrrolidin-1-ylmethyl)phenyl]carbamoylamino]spiro[1,3-oxazolidine-5,3'-1H-indene]-3-yl]-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 122460003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).