(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid

C29H45ClN4O7 — CID 73353461

IUPAC(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid
SMILESCCC(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41ClN4O3.C4H4O4/c1-7-17(23(33)28-15-24(2,3)4)12-21(31)19(27)13-29-14-22(32)30(16-25(29,5)6)20-11-9-8-10-18(20)26;5-3(6)1-2-4(7)8/h8-11,17,19,21,31H,7,12-16,27H2,1-6H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1
InChIKeyHWZFJJSOADYVRL-NWSRIHJLSA-N
MW597.15 g/mol
LogP2.75
Rot. Bonds11

About (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid

(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid (PubChem CID 73353461) has the molecular formula C29H45ClN4O7 and a molecular weight of 597.15 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid
PubChem CID73353461
Molecular FormulaC29H45ClN4O7
Molecular Weight597.15 g/mol
Exact Mass596.30
IUPAC Name(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid
SMILESCCC(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C25H41ClN4O3.C4H4O4/c1-7-17(23(33)28-15-24(2,3)4)12-21(31)19(27)13-29-14-22(32)30(16-25(29,5)6)20-11-9-8-10-18(20)26;5-3(6)1-2-4(7)8/h8-11,17,19,21,31H,7,12-16,27H2,1-6H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1
InChIKeyHWZFJJSOADYVRL-NWSRIHJLSA-N
XLogP2.75
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.15
LogP ≤ 52.75
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-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid?
The IUPAC name of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid (CID 73353461) is (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid is CCC(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid?
The InChIKey is HWZFJJSOADYVRL-NWSRIHJLSA-N. The full InChI is InChI=1S/C25H41ClN4O3.C4H4O4/c1-7-17(23(33)28-15-24(2,3)4)12-21(31)19(27)13-29-14-22(32)30(16-25(29,5)6)20-11-9-8-10-18(20)26;5-3(6)1-2-4(7)8/h8-11,17,19,21,31H,7,12-16,27H2,1-6H3,(H,28,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid?
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid has a molecular weight of 597.15 g/mol, XLogP of 2.75, 11 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-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-2-ethyl-4-hydroxyhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 73353461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).