3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide

C28H29FN4O6S — CID 126617575

IUPAC3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C28H29FN4O6S/c1-17(34)23-15-32(24-10-7-19(11-22(23)24)27(36)31-40(38,39)21-8-9-21)16-26(35)33-14-20(29)12-25(33)28(37)30-13-18-5-3-2-4-6-18/h2-7,10-11,15,20-21,25H,8-9,12-14,16H2,1H3,(H,30,37)(H,31,36)/t20-,25+/m1/s1
InChIKeyHENYXWKBUYYCMN-NLFFAJNJSA-N
MW568.63 g/mol
LogP2.32
Rot. Bonds9

About 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide

3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide (PubChem CID 126617575) has the molecular formula C28H29FN4O6S and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
PubChem CID126617575
Molecular FormulaC28H29FN4O6S
Molecular Weight568.63 g/mol
Exact Mass568.18
IUPAC Name3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIInChI=1S/C28H29FN4O6S/c1-17(34)23-15-32(24-10-7-19(11-22(23)24)27(36)31-40(38,39)21-8-9-21)16-26(35)33-14-20(29)12-25(33)28(37)30-13-18-5-3-2-4-6-18/h2-7,10-11,15,20-21,25H,8-9,12-14,16H2,1H3,(H,30,37)(H,31,36)/t20-,25+/m1/s1
InChIKeyHENYXWKBUYYCMN-NLFFAJNJSA-N
XLogP2.32
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide?
The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide (CID 126617575) is 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide.
What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide?
The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12.
What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide?
The InChIKey is HENYXWKBUYYCMN-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H29FN4O6S/c1-17(34)23-15-32(24-10-7-19(11-22(23)24)27(36)31-40(38,39)21-8-9-21)16-26(35)33-14-20(29)12-25(33)28(37)30-13-18-5-3-2-4-6-18/h2-7,10-11,15,20-21,25H,8-9,12-14,16H2,1H3,(H,30,37)(H,31,36)/t20-,25+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide?
3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide is sourced from PubChem (CID 126617575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).