(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

C25H40F2N4O3 — CID 66645714

IUPAC(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
SMILESCC(C)CNC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2F)CC1(C)C)C(C)C
InChIInChI=1S/C25H40F2N4O3/c1-15(2)11-29-24(34)18(16(3)4)10-22(32)20(28)12-30-13-23(33)31(14-25(30,5)6)21-9-17(26)7-8-19(21)27/h7-9,15-16,18,20,22,32H,10-14,28H2,1-6H3,(H,29,34)/t18?,20-,22-/m0/s1
InChIKeyYCFKCXIMIHPGHW-KAOUJKNGSA-N
MW482.62 g/mol
LogP2.51
Rot. Bonds10

About (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

(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 (PubChem CID 66645714) has the molecular formula C25H40F2N4O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66645714
Molecular FormulaC25H40F2N4O3
Molecular Weight482.62 g/mol
Exact Mass482.31
IUPAC Name(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
SMILESCC(C)CNC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2F)CC1(C)C)C(C)C
InChIInChI=1S/C25H40F2N4O3/c1-15(2)11-29-24(34)18(16(3)4)10-22(32)20(28)12-30-13-23(33)31(14-25(30,5)6)21-9-17(26)7-8-19(21)27/h7-9,15-16,18,20,22,32H,10-14,28H2,1-6H3,(H,29,34)/t18?,20-,22-/m0/s1
InChIKeyYCFKCXIMIHPGHW-KAOUJKNGSA-N
XLogP2.51
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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-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-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-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
(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
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
(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
(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
(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-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
2-(2-amino-5-fluorophenoxy)-N-(2-methylpropyl)propanamide
CID 43116075

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CNC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2F)CC1(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is YCFKCXIMIHPGHW-KAOUJKNGSA-N. The full InChI is InChI=1S/C25H40F2N4O3/c1-15(2)11-29-24(34)18(16(3)4)10-22(32)20(28)12-30-13-23(33)31(14-25(30,5)6)21-9-17(26)7-8-19(21)27/h7-9,15-16,18,20,22,32H,10-14,28H2,1-6H3,(H,29,34)/t18?,20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.62 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66645714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).