6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid

C28H37FN4O4S — CID 162644891

IUPAC6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1nccs1
InChIInChI=1S/C28H37FN4O4S/c1-18-16-32(10-11-33(18)28(37)20-5-3-4-6-20)17-22-13-23(29)15-24(19(22)2)31-25(34)14-21(7-8-26(35)36)27-30-9-12-38-27/h9,12-13,15,18,20-21H,3-8,10-11,14,16-17H2,1-2H3,(H,31,34)(H,35,36)/t18-,21?/m0/s1
InChIKeyITBYSAKYNRBPRQ-YMXDCFFPSA-N
MW544.69 g/mol
LogP4.79
Rot. Bonds10

About 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid

6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid (PubChem CID 162644891) has the molecular formula C28H37FN4O4S and a molecular weight of 544.69 g/mol. Its IUPAC name is 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid
PubChem CID162644891
Molecular FormulaC28H37FN4O4S
Molecular Weight544.69 g/mol
Exact Mass544.25
IUPAC Name6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1nccs1
InChIInChI=1S/C28H37FN4O4S/c1-18-16-32(10-11-33(18)28(37)20-5-3-4-6-20)17-22-13-23(29)15-24(19(22)2)31-25(34)14-21(7-8-26(35)36)27-30-9-12-38-27/h9,12-13,15,18,20-21H,3-8,10-11,14,16-17H2,1-2H3,(H,31,34)(H,35,36)/t18-,21?/m0/s1
InChIKeyITBYSAKYNRBPRQ-YMXDCFFPSA-N
XLogP4.79
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid?
The IUPAC name of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid (CID 162644891) is 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid.
What is the SMILES notation for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid?
The canonical SMILES for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1nccs1.
What is the InChIKey of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid?
The InChIKey is ITBYSAKYNRBPRQ-YMXDCFFPSA-N. The full InChI is InChI=1S/C28H37FN4O4S/c1-18-16-32(10-11-33(18)28(37)20-5-3-4-6-20)17-22-13-23(29)15-24(19(22)2)31-25(34)14-21(7-8-26(35)36)27-30-9-12-38-27/h9,12-13,15,18,20-21H,3-8,10-11,14,16-17H2,1-2H3,(H,31,34)(H,35,36)/t18-,21?/m0/s1.
What are the key properties of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid?
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid has a molecular weight of 544.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-(1,3-thiazol-2-yl)hexanoic acid is sourced from PubChem (CID 162644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).