5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide

C25H40ClFN4O5 — CID 174576374

IUPAC5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide
SMILESCC(C)C(CC(O)C(N)CN1CC(=O)N(c2ccc(F)cc2Cl)CC1(C)C)C(=O)O.CC(C)C(N)=O
InChIInChI=1S/C21H31ClFN3O4.C4H9NO/c1-12(2)14(20(29)30)8-18(27)16(24)9-25-10-19(28)26(11-21(25,3)4)17-6-5-13(23)7-15(17)22;1-3(2)4(5)6/h5-7,12,14,16,18,27H,8-11,24H2,1-4H3,(H,29,30);3H,1-2H3,(H2,5,6)
InChIKeySFHBAAGYANJSFH-UHFFFAOYSA-N
MW531.07 g/mol
LogP2.47
Rot. Bonds9

About 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide

5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide (PubChem CID 174576374) has the molecular formula C25H40ClFN4O5 and a molecular weight of 531.07 g/mol. Its IUPAC name is 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide.

Molecular Properties

Compound Name5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide
PubChem CID174576374
Molecular FormulaC25H40ClFN4O5
Molecular Weight531.07 g/mol
Exact Mass530.27
IUPAC Name5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide
SMILESCC(C)C(CC(O)C(N)CN1CC(=O)N(c2ccc(F)cc2Cl)CC1(C)C)C(=O)O.CC(C)C(N)=O
InChIInChI=1S/C21H31ClFN3O4.C4H9NO/c1-12(2)14(20(29)30)8-18(27)16(24)9-25-10-19(28)26(11-21(25,3)4)17-6-5-13(23)7-15(17)22;1-3(2)4(5)6/h5-7,12,14,16,18,27H,8-11,24H2,1-4H3,(H,29,30);3H,1-2H3,(H2,5,6)
InChIKeySFHBAAGYANJSFH-UHFFFAOYSA-N
XLogP2.47
TPSA150.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.07
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 174576383
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,4-difluorophenyl)-4-hydroxy-2-propan-2-ylhexanamide
CID 71660109
(2S,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
CID 66645814
(2S,4S,5S)-5-amino-6-[2,2-dimethyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
CID 69008414
(2S,4S,5S)-5-amino-6-[4-(2,5-difluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(2-methylpropyl)-2-propan-2-ylhexanamide
CID 66645714
(2S,4S,5S)-5-amino-N-butyl-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide;but-2-enedioic acid
CID 66645980
(2S,4S,5S)-5-amino-4-hydroxy-6-[4-[2-(2-methoxyethoxy)phenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-2-propan-2-ylhexanoic acid
CID 69013437
(2R,4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide
CID 66645744
(4S,5S)-5-amino-6-[4-(2-chloro-5-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2,2-dimethyl-N-(2-methylpropyl)hexanamide
CID 71659968
(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanamide
CID 66645608
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)hexanamide;(E)-but-2-enedioic acid
CID 73352002
4-[2-amino-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]ethyl]-1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one
CID 66645727

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide?
The IUPAC name of 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide (CID 174576374) is 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide.
What is the SMILES notation for 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide?
The canonical SMILES for 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide is CC(C)C(CC(O)C(N)CN1CC(=O)N(c2ccc(F)cc2Cl)CC1(C)C)C(=O)O.CC(C)C(N)=O.
What is the InChIKey of 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide?
The InChIKey is SFHBAAGYANJSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN3O4.C4H9NO/c1-12(2)14(20(29)30)8-18(27)16(24)9-25-10-19(28)26(11-21(25,3)4)17-6-5-13(23)7-15(17)22;1-3(2)4(5)6/h5-7,12,14,16,18,27H,8-11,24H2,1-4H3,(H,29,30);3H,1-2H3,(H2,5,6).
What are the key properties of 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide?
5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide has a molecular weight of 531.07 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[4-(2-chloro-4-fluorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid;2-methylpropanamide is sourced from PubChem (CID 174576374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).