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

C29H31FN4O7 — CID 122459949

IUPACcis-(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
SMILESCNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)[C@H]2CCC[C@@H](C(=O)O)C2)C1=O
InChIInChI=1S/C29H31FN4O7/c1-31-28(40)32-21-9-10-23-19(11-21)13-24(35)29(23)27(39)33(16-41-29)15-25(36)34(14-17-5-7-20(30)8-6-17)22-4-2-3-18(12-22)26(37)38/h5-11,18,22H,2-4,12-16H2,1H3,(H,37,38)(H2,31,32,40)/t18-,22+,29-/m1/s1
InChIKeyPQYPSCUYESZOGF-WACOAXRMSA-N
MW566.59 g/mol
LogP2.39
Rot. Bonds7

About 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

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 (PubChem CID 122459949) has the molecular formula C29H31FN4O7 and a molecular weight of 566.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID122459949
Molecular FormulaC29H31FN4O7
Molecular Weight566.59 g/mol
Exact Mass566.22
IUPAC Namecis-(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
SMILESCNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)[C@H]2CCC[C@@H](C(=O)O)C2)C1=O
InChIInChI=1S/C29H31FN4O7/c1-31-28(40)32-21-9-10-23-19(11-21)13-24(35)29(23)27(39)33(16-41-29)15-25(36)34(14-17-5-7-20(30)8-6-17)22-4-2-3-18(12-22)26(37)38/h5-11,18,22H,2-4,12-16H2,1H3,(H,37,38)(H2,31,32,40)/t18-,22+,29-/m1/s1
InChIKeyPQYPSCUYESZOGF-WACOAXRMSA-N
XLogP2.39
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)Nc1ccc2c(c1)CC(=O)[C@]21OCN(CC(=O)N(Cc2ccc(F)cc2)[C@H]2CCC[C@@H](C(=O)O)C2)C1=O.
What is the InChIKey of 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?
The InChIKey is PQYPSCUYESZOGF-WACOAXRMSA-N. The full InChI is InChI=1S/C29H31FN4O7/c1-31-28(40)32-21-9-10-23-19(11-21)13-24(35)29(23)27(39)33(16-41-29)15-25(36)34(14-17-5-7-20(30)8-6-17)22-4-2-3-18(12-22)26(37)38/h5-11,18,22H,2-4,12-16H2,1H3,(H,37,38)(H2,31,32,40)/t18-,22+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122459949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).