(2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid

C21H24F2N4O5S2 — CID 69043686

IUPAC(2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)N(c1ccc(F)c(F)c1)C1CCCC1)c1ncc(S(=O)(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C21H24F2N4O5S2/c1-25(20-24-12-18(33-20)34(31,32)26-10-4-7-17(26)19(28)29)21(30)27(13-5-2-3-6-13)14-8-9-15(22)16(23)11-14/h8-9,11-13,17H,2-7,10H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyQESNDBVQPWSQKE-KRWDZBQOSA-N
MW514.58 g/mol
LogP3.66
Rot. Bonds6

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

(2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69043686) has the molecular formula C21H24F2N4O5S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID69043686
Molecular FormulaC21H24F2N4O5S2
Molecular Weight514.58 g/mol
Exact Mass514.12
IUPAC Name(2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)N(c1ccc(F)c(F)c1)C1CCCC1)c1ncc(S(=O)(=O)N2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C21H24F2N4O5S2/c1-25(20-24-12-18(33-20)34(31,32)26-10-4-7-17(26)19(28)29)21(30)27(13-5-2-3-6-13)14-8-9-15(22)16(23)11-14/h8-9,11-13,17H,2-7,10H2,1H3,(H,28,29)/t17-/m0/s1
InChIKeyQESNDBVQPWSQKE-KRWDZBQOSA-N
XLogP3.66
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid (CID 69043686) is (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid is CN(C(=O)N(c1ccc(F)c(F)c1)C1CCCC1)c1ncc(S(=O)(=O)N2CCC[C@H]2C(=O)O)s1.
What is the InChIKey of (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QESNDBVQPWSQKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F2N4O5S2/c1-25(20-24-12-18(33-20)34(31,32)26-10-4-7-17(26)19(28)29)21(30)27(13-5-2-3-6-13)14-8-9-15(22)16(23)11-14/h8-9,11-13,17H,2-7,10H2,1H3,(H,28,29)/t17-/m0/s1.
What are the key properties of (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69043686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).