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

C31H47ClN4O8 — CID 66645614

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCC(O)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H43ClN4O4.C4H4O4/c1-17(2)20(26(36)30-18-9-11-19(33)12-10-18)13-24(34)22(29)14-31-15-25(35)32(16-27(31,3)4)23-8-6-5-7-21(23)28;5-3(6)1-2-4(7)8/h5-8,17-20,22,24,33-34H,9-16,29H2,1-4H3,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,19?,20-,22-,24-;/m0./s1
InChIKeyFGHNBSKLHNKAOS-ATTCQANHSA-N
MW639.19 g/mol
LogP2.25
Rot. Bonds11

About (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66645614) has the molecular formula C31H47ClN4O8 and a molecular weight of 639.19 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-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID66645614
Molecular FormulaC31H47ClN4O8
Molecular Weight639.19 g/mol
Exact Mass638.31
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCC(O)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H43ClN4O4.C4H4O4/c1-17(2)20(26(36)30-18-9-11-19(33)12-10-18)13-24(34)22(29)14-31-15-25(35)32(16-27(31,3)4)23-8-6-5-7-21(23)28;5-3(6)1-2-4(7)8/h5-8,17-20,22,24,33-34H,9-16,29H2,1-4H3,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,19?,20-,22-,24-;/m0./s1
InChIKeyFGHNBSKLHNKAOS-ATTCQANHSA-N
XLogP2.25
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.19
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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]-4-hydroxy-N-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66645614) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCC(O)CC1.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-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is FGHNBSKLHNKAOS-ATTCQANHSA-N. The full InChI is InChI=1S/C27H43ClN4O4.C4H4O4/c1-17(2)20(26(36)30-18-9-11-19(33)12-10-18)13-24(34)22(29)14-31-15-25(35)32(16-27(31,3)4)23-8-6-5-7-21(23)28;5-3(6)1-2-4(7)8/h5-8,17-20,22,24,33-34H,9-16,29H2,1-4H3,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,19?,20-,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]-4-hydroxy-N-(4-hydroxycyclohexyl)-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]-4-hydroxy-N-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 639.19 g/mol, XLogP of 2.25, 11 rotatable bonds, 6 hydrogen bond donors, and 8 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-(4-hydroxycyclohexyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).