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

C32H51N5O10 — CID 70688396

IUPAC5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-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)CC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H47N5O6.C4H4O4/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5;5-3(6)1-2-4(7)8/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPVZCVLAVJVZPTI-WLHGVMLRSA-N
MW665.79 g/mol
LogP0.44
Rot. Bonds18

About 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-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]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (PubChem CID 70688396) has the molecular formula C32H51N5O10 and a molecular weight of 665.79 g/mol. Its IUPAC name is 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-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]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid
PubChem CID70688396
Molecular FormulaC32H51N5O10
Molecular Weight665.79 g/mol
Exact Mass665.36
IUPAC Name5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-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)CC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H47N5O6.C4H4O4/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5;5-3(6)1-2-4(7)8/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPVZCVLAVJVZPTI-WLHGVMLRSA-N
XLogP0.44
TPSA235.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 50.44
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]-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]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid (CID 70688396) is 5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-[4-[2-(3-methoxypropoxy)phenyl]-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]-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]-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)CC1=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]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid?
The InChIKey is PVZCVLAVJVZPTI-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H47N5O6.C4H4O4/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5;5-3(6)1-2-4(7)8/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36);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]-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]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid has a molecular weight of 665.79 g/mol, XLogP of 0.44, 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]-3-oxopiperazin-1-yl]-2-propan-2-ylhexanamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 70688396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).