(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid

C29H45FN4O7 — CID 73353462

IUPAC(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41FN4O3.C4H4O4/c1-16-8-9-18(26)11-20(16)30-15-25(6,7)29(13-22(30)32)12-19(27)21(31)10-17(2)23(33)28-14-24(3,4)5;5-3(6)1-2-4(7)8/h8-9,11,17,19,21,31H,10,12-15,27H2,1-7H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,19+,21+;/m1./s1
InChIKeyYMDGKVKOOQXIMK-UWGBBMEKSA-N
MW580.70 g/mol
LogP2.15
Rot. Bonds10

About (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid

(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid (PubChem CID 73353462) has the molecular formula C29H45FN4O7 and a molecular weight of 580.70 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid
PubChem CID73353462
Molecular FormulaC29H45FN4O7
Molecular Weight580.70 g/mol
Exact Mass580.33
IUPAC Name(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid
SMILESCc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41FN4O3.C4H4O4/c1-16-8-9-18(26)11-20(16)30-15-25(6,7)29(13-22(30)32)12-19(27)21(31)10-17(2)23(33)28-14-24(3,4)5;5-3(6)1-2-4(7)8/h8-9,11,17,19,21,31H,10,12-15,27H2,1-7H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,19+,21+;/m1./s1
InChIKeyYMDGKVKOOQXIMK-UWGBBMEKSA-N
XLogP2.15
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid?
The IUPAC name of (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid (CID 73353462) is (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid is Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCC(C)(C)C)CC1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is YMDGKVKOOQXIMK-UWGBBMEKSA-N. The full InChI is InChI=1S/C25H41FN4O3.C4H4O4/c1-16-8-9-18(26)11-20(16)30-15-25(6,7)29(13-22(30)32)12-19(27)21(31)10-17(2)23(33)28-14-24(3,4)5;5-3(6)1-2-4(7)8/h8-9,11,17,19,21,31H,10,12-15,27H2,1-7H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,19+,21+;/m1./s1.
What are the key properties of (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid?
(2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 580.70 g/mol, XLogP of 2.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-N-(2,2-dimethylpropyl)-6-[4-(5-fluoro-2-methylphenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-methylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 73353462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).