(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

C30H47ClN4O8 — CID 66645543

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-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)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H43ClN4O4.C4H4O4/c1-17(2)18(24(35)29-14-25(3,4)16-32)11-22(33)20(28)12-30-13-23(34)31(15-26(30,5)6)21-10-8-7-9-19(21)27;5-3(6)1-2-4(7)8/h7-10,17-18,20,22,32-33H,11-16,28H2,1-6H3,(H,29,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1
InChIKeyVBASBCIQPQJXLW-JBHMLWMDSA-N
MW627.18 g/mol
LogP1.96
Rot. Bonds13

About (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 66645543) has the molecular formula C30H47ClN4O8 and a molecular weight of 627.18 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-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID66645543
Molecular FormulaC30H47ClN4O8
Molecular Weight627.18 g/mol
Exact Mass626.31
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-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)NCC(C)(C)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H43ClN4O4.C4H4O4/c1-17(2)18(24(35)29-14-25(3,4)16-32)11-22(33)20(28)12-30-13-23(34)31(15-26(30,5)6)21-10-8-7-9-19(21)27;5-3(6)1-2-4(7)8/h7-10,17-18,20,22,32-33H,11-16,28H2,1-6H3,(H,29,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1
InChIKeyVBASBCIQPQJXLW-JBHMLWMDSA-N
XLogP1.96
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 51.96
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-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 66645543) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-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)NCC(C)(C)CO.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-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is VBASBCIQPQJXLW-JBHMLWMDSA-N. The full InChI is InChI=1S/C26H43ClN4O4.C4H4O4/c1-17(2)18(24(35)29-14-25(3,4)16-32)11-22(33)20(28)12-30-13-23(34)31(15-26(30,5)6)21-10-8-7-9-19(21)27;5-3(6)1-2-4(7)8/h7-10,17-18,20,22,32-33H,11-16,28H2,1-6H3,(H,29,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/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-(3-hydroxy-2,2-dimethylpropyl)-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-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 627.18 g/mol, XLogP of 1.96, 13 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-(3-hydroxy-2,2-dimethylpropyl)-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 66645543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).