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

C34H55N5O10 — CID 70686281

IUPAC5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCOCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)(C)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H51N5O6.C4H4O4/c1-20(2)21(26(37)33-19-29(3,4)27(32)38)17-24(36)22(31)18-34-13-14-35(28(39)30(34,5)6)23-11-8-9-12-25(23)41-16-10-15-40-7;5-3(6)1-2-4(7)8/h8-9,11-12,20-22,24,36H,10,13-19,31H2,1-7H3,(H2,32,38)(H,33,37);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOMNLCEYSIAIWHY-WLHGVMLRSA-N
MW693.84 g/mol
LogP1.22
Rot. Bonds18

About 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid

5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 70686281) has the molecular formula C34H55N5O10 and a molecular weight of 693.84 g/mol. Its IUPAC name is 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID70686281
Molecular FormulaC34H55N5O10
Molecular Weight693.84 g/mol
Exact Mass693.39
IUPAC Name5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
SMILESCOCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)(C)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H51N5O6.C4H4O4/c1-20(2)21(26(37)33-19-29(3,4)27(32)38)17-24(36)22(31)18-34-13-14-35(28(39)30(34,5)6)23-11-8-9-12-25(23)41-16-10-15-40-7;5-3(6)1-2-4(7)8/h8-9,11-12,20-22,24,36H,10,13-19,31H2,1-7H3,(H2,32,38)(H,33,37);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOMNLCEYSIAIWHY-WLHGVMLRSA-N
XLogP1.22
TPSA235.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 51.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The IUPAC name of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 70686281) is 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid.
What is the SMILES notation for 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The canonical SMILES for 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)(C)C1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is OMNLCEYSIAIWHY-WLHGVMLRSA-N. The full InChI is InChI=1S/C30H51N5O6.C4H4O4/c1-20(2)21(26(37)33-19-29(3,4)27(32)38)17-24(36)22(31)18-34-13-14-35(28(39)30(34,5)6)23-11-8-9-12-25(23)41-16-10-15-40-7;5-3(6)1-2-4(7)8/h8-9,11-12,20-22,24,36H,10,13-19,31H2,1-7H3,(H2,32,38)(H,33,37);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 693.84 g/mol, XLogP of 1.22, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 70686281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).