5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid

C27H35FN4O4 — CID 123777508

IUPAC5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC(CC(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H35FN4O4/c1-19(25(34)35)17-23(24(33)30-27(2,3)18-20-9-11-21(28)12-10-20)29-26(36)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,19,23H,13-18H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)
InChIKeyWDTYQDQQGHSOOT-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.27
Rot. Bonds9

About 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid

5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 123777508) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID123777508
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC(CC(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H35FN4O4/c1-19(25(34)35)17-23(24(33)30-27(2,3)18-20-9-11-21(28)12-10-20)29-26(36)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,19,23H,13-18H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)
InChIKeyWDTYQDQQGHSOOT-UHFFFAOYSA-N
XLogP3.27
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid (CID 123777508) is 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid is CC(CC(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is WDTYQDQQGHSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-19(25(34)35)17-23(24(33)30-27(2,3)18-20-9-11-21(28)12-10-20)29-26(36)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,19,23H,13-18H2,1-3H3,(H,29,36)(H,30,33)(H,34,35).
What are the key properties of 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 498.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 123777508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).