2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid

C47H88N4O7 — CID 177135804

IUPAC2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid
SMILESC=C(CC(C)(C)C)C(CCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C47H88N4O7/c1-38(37-46(2,3)4)40(33-34-42(53)50-35-27-22-24-30-41(52)49-36-28-26-29-39(48)45(56)57)51-43(54)31-23-20-18-16-14-12-10-8-9-11-13-15-17-19-21-25-32-44(55)58-47(5,6)7/h39-40H,1,8-37,48H2,2-7H3,(H,49,52)(H,50,53)(H,51,54)(H,56,57)
InChIKeySQJOKYRVMPKYLE-UHFFFAOYSA-N
MW821.24 g/mol
LogP9.98
Rot. Bonds37

About 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid

2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid (PubChem CID 177135804) has the molecular formula C47H88N4O7 and a molecular weight of 821.24 g/mol. Its IUPAC name is 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid
PubChem CID177135804
Molecular FormulaC47H88N4O7
Molecular Weight821.24 g/mol
Exact Mass820.67
IUPAC Name2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid
SMILESC=C(CC(C)(C)C)C(CCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C47H88N4O7/c1-38(37-46(2,3)4)40(33-34-42(53)50-35-27-22-24-30-41(52)49-36-28-26-29-39(48)45(56)57)51-43(54)31-23-20-18-16-14-12-10-8-9-11-13-15-17-19-21-25-32-44(55)58-47(5,6)7/h39-40H,1,8-37,48H2,2-7H3,(H,49,52)(H,50,53)(H,51,54)(H,56,57)
InChIKeySQJOKYRVMPKYLE-UHFFFAOYSA-N
XLogP9.98
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.24
LogP ≤ 59.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid (CID 177135804) is 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid is C=C(CC(C)(C)C)C(CCC(=O)NCCCCCC(=O)NCCCCC(N)C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid?
The InChIKey is SQJOKYRVMPKYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N4O7/c1-38(37-46(2,3)4)40(33-34-42(53)50-35-27-22-24-30-41(52)49-36-28-26-29-39(48)45(56)57)51-43(54)31-23-20-18-16-14-12-10-8-9-11-13-15-17-19-21-25-32-44(55)58-47(5,6)7/h39-40H,1,8-37,48H2,2-7H3,(H,49,52)(H,50,53)(H,51,54)(H,56,57).
What are the key properties of 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid?
2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid has a molecular weight of 821.24 g/mol, XLogP of 9.98, 37 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-[[7,7-dimethyl-5-methylidene-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]octanoyl]amino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 177135804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).