(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid

C28H43ClN4O7 — CID 66645649

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid
SMILESCC(C)NC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H39ClN4O3.C4H4O4/c1-15(2)17(23(32)27-16(3)4)11-21(30)19(26)12-28-13-22(31)29(14-24(28,5)6)20-10-8-7-9-18(20)25;5-3(6)1-2-4(7)8/h7-10,15-17,19,21,30H,11-14,26H2,1-6H3,(H,27,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1
InChIKeyGBNIOYJUCCMFRT-NWSRIHJLSA-N
MW583.13 g/mol
LogP2.35
Rot. Bonds11

About (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid

(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid (PubChem CID 66645649) has the molecular formula C28H43ClN4O7 and a molecular weight of 583.13 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid
PubChem CID66645649
Molecular FormulaC28H43ClN4O7
Molecular Weight583.13 g/mol
Exact Mass582.28
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid
SMILESCC(C)NC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H39ClN4O3.C4H4O4/c1-15(2)17(23(32)27-16(3)4)11-21(30)19(26)12-28-13-22(31)29(14-24(28,5)6)20-10-8-7-9-18(20)25;5-3(6)1-2-4(7)8/h7-10,15-17,19,21,30H,11-14,26H2,1-6H3,(H,27,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1
InChIKeyGBNIOYJUCCMFRT-NWSRIHJLSA-N
XLogP2.35
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.13
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid?
The IUPAC name of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid (CID 66645649) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid is CC(C)NC(=O)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid?
The InChIKey is GBNIOYJUCCMFRT-NWSRIHJLSA-N. The full InChI is InChI=1S/C24H39ClN4O3.C4H4O4/c1-15(2)17(23(32)27-16(3)4)11-21(30)19(26)12-28-13-22(31)29(14-24(28,5)6)20-10-8-7-9-18(20)25;5-3(6)1-2-4(7)8/h7-10,15-17,19,21,30H,11-14,26H2,1-6H3,(H,27,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t17?,19-,21-;/m0./s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid?
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid has a molecular weight of 583.13 g/mol, XLogP of 2.35, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N,2-di(propan-2-yl)hexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).