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

C31H49ClN4O8 — CID 71660190

IUPAC(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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(CC)(CC)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H45ClN4O4.C4H4O4/c1-6-19(25(36)30-16-27(7-2,8-3)18-33)13-23(34)21(29)14-31-15-24(35)32(17-26(31,4)5)22-12-10-9-11-20(22)28;5-3(6)1-2-4(7)8/h9-12,19,21,23,33-34H,6-8,13-18,29H2,1-5H3,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,21-,23-;/m0./s1
InChIKeyPDIPRAGAGFHGDS-RHWCDHOOSA-N
MW641.21 g/mol
LogP2.50
Rot. Bonds15

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

(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid (PubChem CID 71660190) has the molecular formula C31H49ClN4O8 and a molecular weight of 641.21 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid
PubChem CID71660190
Molecular FormulaC31H49ClN4O8
Molecular Weight641.21 g/mol
Exact Mass640.32
IUPAC Name(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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(CC)(CC)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H45ClN4O4.C4H4O4/c1-6-19(25(36)30-16-27(7-2,8-3)18-33)13-23(34)21(29)14-31-15-24(35)32(17-26(31,4)5)22-12-10-9-11-20(22)28;5-3(6)1-2-4(7)8/h9-12,19,21,23,33-34H,6-8,13-18,29H2,1-5H3,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,21-,23-;/m0./s1
InChIKeyPDIPRAGAGFHGDS-RHWCDHOOSA-N
XLogP2.50
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.21
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(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-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid (CID 71660190) is (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-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(CC)(CC)CO.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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid?
The InChIKey is PDIPRAGAGFHGDS-RHWCDHOOSA-N. The full InChI is InChI=1S/C27H45ClN4O4.C4H4O4/c1-6-19(25(36)30-16-27(7-2,8-3)18-33)13-23(34)21(29)14-31-15-24(35)32(17-26(31,4)5)22-12-10-9-11-20(22)28;5-3(6)1-2-4(7)8/h9-12,19,21,23,33-34H,6-8,13-18,29H2,1-5H3,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,21-,23-;/m0./s1.
What are the key properties of (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid?
(2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid has a molecular weight of 641.21 g/mol, XLogP of 2.50, 15 rotatable bonds, 6 hydrogen bond donors, and 8 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]-2-ethyl-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-hydroxyhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 71660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).