5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid

C30H38FN3O4 — CID 162650297

IUPAC5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H38FN3O4/c1-20-18-33(12-13-34(20)30(38)23-10-6-7-11-23)19-25-14-26(31)17-27(21(25)2)32-28(35)15-24(16-29(36)37)22-8-4-3-5-9-22/h3-5,8-9,14,17,20,23-24H,6-7,10-13,15-16,18-19H2,1-2H3,(H,32,35)(H,36,37)/t20-,24?/m0/s1
InChIKeyBIQZYTUCYRZMSG-QHELBMECSA-N
MW523.65 g/mol
LogP4.94
Rot. Bonds9

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

5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid (PubChem CID 162650297) has the molecular formula C30H38FN3O4 and a molecular weight of 523.65 g/mol. Its IUPAC name is 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid
PubChem CID162650297
Molecular FormulaC30H38FN3O4
Molecular Weight523.65 g/mol
Exact Mass523.28
IUPAC Name5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H38FN3O4/c1-20-18-33(12-13-34(20)30(38)23-10-6-7-11-23)19-25-14-26(31)17-27(21(25)2)32-28(35)15-24(16-29(36)37)22-8-4-3-5-9-22/h3-5,8-9,14,17,20,23-24H,6-7,10-13,15-16,18-19H2,1-2H3,(H,32,35)(H,36,37)/t20-,24?/m0/s1
InChIKeyBIQZYTUCYRZMSG-QHELBMECSA-N
XLogP4.94
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid (CID 162650297) is 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CC(=O)O)c1ccccc1.
What is the InChIKey of 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid?
The InChIKey is BIQZYTUCYRZMSG-QHELBMECSA-N. The full InChI is InChI=1S/C30H38FN3O4/c1-20-18-33(12-13-34(20)30(38)23-10-6-7-11-23)19-25-14-26(31)17-27(21(25)2)32-28(35)15-24(16-29(36)37)22-8-4-3-5-9-22/h3-5,8-9,14,17,20,23-24H,6-7,10-13,15-16,18-19H2,1-2H3,(H,32,35)(H,36,37)/t20-,24?/m0/s1.
What are the key properties of 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid?
5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid has a molecular weight of 523.65 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 162650297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).