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

C22H26F2N4O4S2 — CID 87150014

IUPAC3-[[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(SCC(C)C(=O)O)s2)c1F
InChIInChI=1S/C22H26F2N4O4S2/c1-12(20(30)31)11-33-17-9-25-21(34-17)27-22(32)28(10-14-5-3-4-6-14)16-8-7-15(23)19(18(16)24)26-13(2)29/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,26,29)(H,30,31)(H,25,27,32)
InChIKeyKHALNOSOPVDMBP-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.42
Rot. Bonds9

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

3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 87150014) has the molecular formula C22H26F2N4O4S2 and a molecular weight of 512.60 g/mol. Its IUPAC name is 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID87150014
Molecular FormulaC22H26F2N4O4S2
Molecular Weight512.60 g/mol
Exact Mass512.14
IUPAC Name3-[[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(SCC(C)C(=O)O)s2)c1F
InChIInChI=1S/C22H26F2N4O4S2/c1-12(20(30)31)11-33-17-9-25-21(34-17)27-22(32)28(10-14-5-3-4-6-14)16-8-7-15(23)19(18(16)24)26-13(2)29/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,26,29)(H,30,31)(H,25,27,32)
InChIKeyKHALNOSOPVDMBP-UHFFFAOYSA-N
XLogP5.42
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 87150014) is 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[[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(SCC(C)C(=O)O)s2)c1F.
What is the InChIKey of 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is KHALNOSOPVDMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4S2/c1-12(20(30)31)11-33-17-9-25-21(34-17)27-22(32)28(10-14-5-3-4-6-14)16-8-7-15(23)19(18(16)24)26-13(2)29/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,26,29)(H,30,31)(H,25,27,32).
What are the key properties of 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
3-[[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 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(3-acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 87150014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).