(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide

C32H41ClN4O6 — CID 71462970

IUPAC(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide
SMILESCCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H37ClN4O2.C4H4O4/c1-4-10-24(20-11-6-5-7-12-20)31-27(35)21-15-22(17-30-16-21)33-18-26(34)32(19-28(33,2)3)25-14-9-8-13-23(25)29;5-3(6)1-2-4(7)8/h5-9,11-14,21-22,24,30H,4,10,15-19H2,1-3H3,(H,31,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,22+,24+;/m0./s1
InChIKeyNJDDJHQFDIFPMB-HLOXRVNSSA-N
MW613.16 g/mol
LogP4.11
Rot. Bonds9

About (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide

(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide (PubChem CID 71462970) has the molecular formula C32H41ClN4O6 and a molecular weight of 613.16 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide
PubChem CID71462970
Molecular FormulaC32H41ClN4O6
Molecular Weight613.16 g/mol
Exact Mass612.27
IUPAC Name(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide
SMILESCCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H37ClN4O2.C4H4O4/c1-4-10-24(20-11-6-5-7-12-20)31-27(35)21-15-22(17-30-16-21)33-18-26(34)32(19-28(33,2)3)25-14-9-8-13-23(25)29;5-3(6)1-2-4(7)8/h5-9,11-14,21-22,24,30H,4,10,15-19H2,1-3H3,(H,31,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,22+,24+;/m0./s1
InChIKeyNJDDJHQFDIFPMB-HLOXRVNSSA-N
XLogP4.11
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.16
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 122396807
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 71531711
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2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
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CID 63139520
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
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2-[[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119224981
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CID 119279865
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-1-adamantyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
CID 73350488

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide (CID 71462970) is (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide is CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide?
The InChIKey is NJDDJHQFDIFPMB-HLOXRVNSSA-N. The full InChI is InChI=1S/C28H37ClN4O2.C4H4O4/c1-4-10-24(20-11-6-5-7-12-20)31-27(35)21-15-22(17-30-16-21)33-18-26(34)32(19-28(33,2)3)25-14-9-8-13-23(25)29;5-3(6)1-2-4(7)8/h5-9,11-14,21-22,24,30H,4,10,15-19H2,1-3H3,(H,31,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,22+,24+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide?
(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide has a molecular weight of 613.16 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-1-phenylbutyl]piperidine-3-carboxamide is sourced from PubChem (CID 71462970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).