(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid

C23H27F2N3O7S — CID 149149322

IUPAC(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCN(C)C(=O)OC1=CCC(C[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)C(=O)O)(C(=O)[C@@H]2CCCN2)C=C1
InChIInChI=1S/C23H27F2N3O7S/c1-28(2)22(32)35-14-7-9-23(10-8-14,20(29)18-4-3-11-26-18)13-19(21(30)31)27-36(33,34)15-5-6-16(24)17(25)12-15/h5-9,12,18-19,26-27H,3-4,10-11,13H2,1-2H3,(H,30,31)/t18-,19-,23?/m0/s1
InChIKeyDESTUDNVLUNYIS-GVLQVIKUSA-N
MW527.55 g/mol
LogP1.94
Rot. Bonds9

About (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid

(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 149149322) has the molecular formula C23H27F2N3O7S and a molecular weight of 527.55 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID149149322
Molecular FormulaC23H27F2N3O7S
Molecular Weight527.55 g/mol
Exact Mass527.15
IUPAC Name(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESCN(C)C(=O)OC1=CCC(C[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)C(=O)O)(C(=O)[C@@H]2CCCN2)C=C1
InChIInChI=1S/C23H27F2N3O7S/c1-28(2)22(32)35-14-7-9-23(10-8-14,20(29)18-4-3-11-26-18)13-19(21(30)31)27-36(33,34)15-5-6-16(24)17(25)12-15/h5-9,12,18-19,26-27H,3-4,10-11,13H2,1-2H3,(H,30,31)/t18-,19-,23?/m0/s1
InChIKeyDESTUDNVLUNYIS-GVLQVIKUSA-N
XLogP1.94
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid (CID 149149322) is (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid is CN(C)C(=O)OC1=CCC(C[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)C(=O)O)(C(=O)[C@@H]2CCCN2)C=C1.
What is the InChIKey of (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is DESTUDNVLUNYIS-GVLQVIKUSA-N. The full InChI is InChI=1S/C23H27F2N3O7S/c1-28(2)22(32)35-14-7-9-23(10-8-14,20(29)18-4-3-11-26-18)13-19(21(30)31)27-36(33,34)15-5-6-16(24)17(25)12-15/h5-9,12,18-19,26-27H,3-4,10-11,13H2,1-2H3,(H,30,31)/t18-,19-,23?/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid?
(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 527.55 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 149149322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).