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

C31H47ClN4O7 — CID 66645803

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H43ClN4O3.C4H4O4/c1-18(2)20(26(35)30-19-10-6-5-7-11-19)14-24(33)22(29)15-31-16-25(34)32(17-27(31,3)4)23-13-9-8-12-21(23)28;5-3(6)1-2-4(7)8/h8-9,12-13,18-20,22,24,33H,5-7,10-11,14-17,29H2,1-4H3,(H,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,22-,24-;/m0./s1
InChIKeyCFGYNPSLZRZQKA-YUTCSRGCSA-N
MW623.19 g/mol
LogP3.28
Rot. Bonds11

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

(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66645803) has the molecular formula C31H47ClN4O7 and a molecular weight of 623.19 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID66645803
Molecular FormulaC31H47ClN4O7
Molecular Weight623.19 g/mol
Exact Mass622.31
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H43ClN4O3.C4H4O4/c1-18(2)20(26(35)30-19-10-6-5-7-11-19)14-24(33)22(29)15-31-16-25(34)32(17-27(31,3)4)23-13-9-8-12-21(23)28;5-3(6)1-2-4(7)8/h8-9,12-13,18-20,22,24,33H,5-7,10-11,14-17,29H2,1-4H3,(H,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,22-,24-;/m0./s1
InChIKeyCFGYNPSLZRZQKA-YUTCSRGCSA-N
XLogP3.28
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.19
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid with MolForge

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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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66645803) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC(C)C(C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCCCC1.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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is CFGYNPSLZRZQKA-YUTCSRGCSA-N. The full InChI is InChI=1S/C27H43ClN4O3.C4H4O4/c1-18(2)20(26(35)30-19-10-6-5-7-11-19)14-24(33)22(29)15-31-16-25(34)32(17-27(31,3)4)23-13-9-8-12-21(23)28;5-3(6)1-2-4(7)8/h8-9,12-13,18-20,22,24,33H,5-7,10-11,14-17,29H2,1-4H3,(H,30,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20?,22-,24-;/m0./s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 623.19 g/mol, XLogP of 3.28, 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]-N-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).