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

C22H35FN4O4 — CID 174576383

IUPAC5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
SMILESCC(C)C(CC(O)C(N)CN1CC(=O)N(c2cc(F)ccc2CN)CC1(C)C)C(=O)O
InChIInChI=1S/C22H35FN4O4/c1-13(2)16(21(30)31)8-19(28)17(25)10-26-11-20(29)27(12-22(26,3)4)18-7-15(23)6-5-14(18)9-24/h5-7,13,16-17,19,28H,8-12,24-25H2,1-4H3,(H,30,31)
InChIKeyWQSKZJNZBCMKAQ-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.15
Rot. Bonds9

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

5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid (PubChem CID 174576383) has the molecular formula C22H35FN4O4 and a molecular weight of 438.54 g/mol. Its IUPAC name is 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
PubChem CID174576383
Molecular FormulaC22H35FN4O4
Molecular Weight438.54 g/mol
Exact Mass438.26
IUPAC Name5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid
SMILESCC(C)C(CC(O)C(N)CN1CC(=O)N(c2cc(F)ccc2CN)CC1(C)C)C(=O)O
InChIInChI=1S/C22H35FN4O4/c1-13(2)16(21(30)31)8-19(28)17(25)10-26-11-20(29)27(12-22(26,3)4)18-7-15(23)6-5-14(18)9-24/h5-7,13,16-17,19,28H,8-12,24-25H2,1-4H3,(H,30,31)
InChIKeyWQSKZJNZBCMKAQ-UHFFFAOYSA-N
XLogP1.15
TPSA133.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
The IUPAC name of 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid (CID 174576383) is 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
The canonical SMILES for 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid is CC(C)C(CC(O)C(N)CN1CC(=O)N(c2cc(F)ccc2CN)CC1(C)C)C(=O)O.
What is the InChIKey of 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
The InChIKey is WQSKZJNZBCMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O4/c1-13(2)16(21(30)31)8-19(28)17(25)10-26-11-20(29)27(12-22(26,3)4)18-7-15(23)6-5-14(18)9-24/h5-7,13,16-17,19,28H,8-12,24-25H2,1-4H3,(H,30,31).
What are the key properties of 5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid?
5-amino-6-[4-[2-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid has a molecular weight of 438.54 g/mol, XLogP of 1.15, 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-(aminomethyl)-5-fluorophenyl]-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 174576383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).