1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid

C21H24F2N4O5S2 — CID 76587912

IUPAC1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C21H24F2N4O5S2/c22-15-8-7-14(10-16(15)23)26(12-13-4-1-2-5-13)21(30)25-20-24-11-18(33-20)34(31,32)27-9-3-6-17(27)19(28)29/h7-8,10-11,13,17H,1-6,9,12H2,(H,28,29)(H,24,25,30)
InChIKeyJKYMEMFIFMJTTM-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.89
Rot. Bonds7

About 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid

1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 76587912) has the molecular formula C21H24F2N4O5S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID76587912
Molecular FormulaC21H24F2N4O5S2
Molecular Weight514.58 g/mol
Exact Mass514.12
IUPAC Name1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C21H24F2N4O5S2/c22-15-8-7-14(10-16(15)23)26(12-13-4-1-2-5-13)21(30)25-20-24-11-18(33-20)34(31,32)27-9-3-6-17(27)19(28)29/h7-8,10-11,13,17H,1-6,9,12H2,(H,28,29)(H,24,25,30)
InChIKeyJKYMEMFIFMJTTM-UHFFFAOYSA-N
XLogP3.89
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid (CID 76587912) is 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1.
What is the InChIKey of 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JKYMEMFIFMJTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O5S2/c22-15-8-7-14(10-16(15)23)26(12-13-4-1-2-5-13)21(30)25-20-24-11-18(33-20)34(31,32)27-9-3-6-17(27)19(28)29/h7-8,10-11,13,17H,1-6,9,12H2,(H,28,29)(H,24,25,30).
What are the key properties of 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 76587912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).