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

C30H47ClN4O7 — CID 73350486

IUPAC(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-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)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H43ClN4O3.C4H4O4/c1-17(2)18(24(34)29-15-25(3,4)5)12-22(32)20(28)13-30-14-23(33)31(16-26(30,6)7)21-11-9-8-10-19(21)27;5-3(6)1-2-4(7)8/h8-11,17-18,20,22,32H,12-16,28H2,1-7H3,(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1
InChIKeyFTDWVSJHXBNDIK-JBHMLWMDSA-N
MW611.18 g/mol
LogP2.99
Rot. Bonds11

About (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 73350486) has the molecular formula C30H47ClN4O7 and a molecular weight of 611.18 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID73350486
Molecular FormulaC30H47ClN4O7
Molecular Weight611.18 g/mol
Exact Mass610.31
IUPAC Name(2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-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)NCC(C)(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H43ClN4O3.C4H4O4/c1-17(2)18(24(34)29-15-25(3,4)5)12-22(32)20(28)13-30-14-23(33)31(16-26(30,6)7)21-11-9-8-10-19(21)27;5-3(6)1-2-4(7)8/h8-11,17-18,20,22,32H,12-16,28H2,1-7H3,(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18?,20-,22-;/m0./s1
InChIKeyFTDWVSJHXBNDIK-JBHMLWMDSA-N
XLogP2.99
TPSA173.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.18
LogP ≤ 52.99
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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 73350486) is (2S,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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)NCC(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]-N-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is FTDWVSJHXBNDIK-JBHMLWMDSA-N. The full InChI is InChI=1S/C26H43ClN4O3.C4H4O4/c1-17(2)18(24(34)29-15-25(3,4)5)12-22(32)20(28)13-30-14-23(33)31(16-26(30,6)7)21-11-9-8-10-19(21)27;5-3(6)1-2-4(7)8/h8-11,17-18,20,22,32H,12-16,28H2,1-7H3,(H,29,34);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]-N-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 611.18 g/mol, XLogP of 2.99, 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-(2,2-dimethylpropyl)-4-hydroxy-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 73350486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).