(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide

C25H41FN4O3 — CID 24969006

IUPAC(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide
SMILESCC[C@H](C)CNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C
InChIInChI=1S/C25H41FN4O3/c1-7-16(2)12-28-24(33)18(4)10-22(31)20(27)13-29-14-23(32)30(15-25(29,5)6)21-11-19(26)9-8-17(21)3/h8-9,11,16,18,20,22,31H,7,10,12-15,27H2,1-6H3,(H,28,33)/t16-,18+,20-,22-/m0/s1
InChIKeyVMZVUIHUKOJSBN-UPSSIMKTSA-N
MW464.63 g/mol
LogP2.44
Rot. Bonds10

About (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide

(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide (PubChem CID 24969006) has the molecular formula C25H41FN4O3 and a molecular weight of 464.63 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide
PubChem CID24969006
Molecular FormulaC25H41FN4O3
Molecular Weight464.63 g/mol
Exact Mass464.32
IUPAC Name(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide
SMILESCC[C@H](C)CNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C
InChIInChI=1S/C25H41FN4O3/c1-7-16(2)12-28-24(33)18(4)10-22(31)20(27)13-29-14-23(32)30(15-25(29,5)6)21-11-19(26)9-8-17(21)3/h8-9,11,16,18,20,22,31H,7,10,12-15,27H2,1-6H3,(H,28,33)/t16-,18+,20-,22-/m0/s1
InChIKeyVMZVUIHUKOJSBN-UPSSIMKTSA-N
XLogP2.44
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide (CID 24969006) is (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide is CC[C@H](C)CNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C.
What is the InChIKey of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide?
The InChIKey is VMZVUIHUKOJSBN-UPSSIMKTSA-N. The full InChI is InChI=1S/C25H41FN4O3/c1-7-16(2)12-28-24(33)18(4)10-22(31)20(27)13-29-14-23(32)30(15-25(29,5)6)21-11-19(26)9-8-17(21)3/h8-9,11,16,18,20,22,31H,7,10,12-15,27H2,1-6H3,(H,28,33)/t16-,18+,20-,22-/m0/s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide?
(2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide has a molecular weight of 464.63 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methyl-N-[(2S)-2-methylbutyl]hexanamide is sourced from PubChem (CID 24969006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).