2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C22H26F2N4O4S2 — CID 25012089

IUPAC2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(=O)Nc1c(F)ccc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c1F
InChIInChI=1S/C22H26F2N4O4S2/c1-12(29)26-18-14(23)8-9-15(17(18)24)28(11-13-6-4-5-7-13)21(32)27-20-25-10-16(33-20)34-22(2,3)19(30)31/h8-10,13H,4-7,11H2,1-3H3,(H,26,29)(H,30,31)(H,25,27,32)
InChIKeyDKPJPWVRVULOKW-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.56
Rot. Bonds8

About 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25012089) has the molecular formula C22H26F2N4O4S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25012089
Molecular FormulaC22H26F2N4O4S2
Molecular Weight512.60 g/mol
Exact Mass512.14
IUPAC Name2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(=O)Nc1c(F)ccc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c1F
InChIInChI=1S/C22H26F2N4O4S2/c1-12(29)26-18-14(23)8-9-15(17(18)24)28(11-13-6-4-5-7-13)21(32)27-20-25-10-16(33-20)34-22(2,3)19(30)31/h8-10,13H,4-7,11H2,1-3H3,(H,26,29)(H,30,31)(H,25,27,32)
InChIKeyDKPJPWVRVULOKW-UHFFFAOYSA-N
XLogP5.56
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25012089) is 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(=O)Nc1c(F)ccc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c1F.
What is the InChIKey of 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is DKPJPWVRVULOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4S2/c1-12(29)26-18-14(23)8-9-15(17(18)24)28(11-13-6-4-5-7-13)21(32)27-20-25-10-16(33-20)34-22(2,3)19(30)31/h8-10,13H,4-7,11H2,1-3H3,(H,26,29)(H,30,31)(H,25,27,32).
What are the key properties of 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 512.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25012089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).