2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione

C30H58N2O6 — CID 166790818

IUPAC2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione
SMILESCC(C)CCCC(C)C(=O)C(O)(CO)C(O)(C(=O)C(C)CC(C)CC(C)N)C(=O)C(C)CC(C)CC(C)N
InChIInChI=1S/C30H58N2O6/c1-18(2)11-10-12-21(5)26(34)29(37,17-33)30(38,27(35)22(6)13-19(3)15-24(8)31)28(36)23(7)14-20(4)16-25(9)32/h18-25,33,37-38H,10-17,31-32H2,1-9H3
InChIKeyBXMCVYBLRDWIPS-UHFFFAOYSA-N
MW542.80 g/mol
LogP3.41
Rot. Bonds20

About 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione

2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione (PubChem CID 166790818) has the molecular formula C30H58N2O6 and a molecular weight of 542.80 g/mol. Its IUPAC name is 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione.

Molecular Properties

Compound Name2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione
PubChem CID166790818
Molecular FormulaC30H58N2O6
Molecular Weight542.80 g/mol
Exact Mass542.43
IUPAC Name2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione
SMILESCC(C)CCCC(C)C(=O)C(O)(CO)C(O)(C(=O)C(C)CC(C)CC(C)N)C(=O)C(C)CC(C)CC(C)N
InChIInChI=1S/C30H58N2O6/c1-18(2)11-10-12-21(5)26(34)29(37,17-33)30(38,27(35)22(6)13-19(3)15-24(8)31)28(36)23(7)14-20(4)16-25(9)32/h18-25,33,37-38H,10-17,31-32H2,1-9H3
InChIKeyBXMCVYBLRDWIPS-UHFFFAOYSA-N
XLogP3.41
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.80
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione?
The IUPAC name of 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione (CID 166790818) is 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione.
What is the SMILES notation for 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione?
The canonical SMILES for 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione is CC(C)CCCC(C)C(=O)C(O)(CO)C(O)(C(=O)C(C)CC(C)CC(C)N)C(=O)C(C)CC(C)CC(C)N.
What is the InChIKey of 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione?
The InChIKey is BXMCVYBLRDWIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O6/c1-18(2)11-10-12-21(5)26(34)29(37,17-33)30(38,27(35)22(6)13-19(3)15-24(8)31)28(36)23(7)14-20(4)16-25(9)32/h18-25,33,37-38H,10-17,31-32H2,1-9H3.
What are the key properties of 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione?
2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione has a molecular weight of 542.80 g/mol, XLogP of 3.41, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(6-amino-2,4-dimethylheptanoyl)-8,9-dihydroxy-9-(hydroxymethyl)-4,6,11,15-tetramethylhexadecane-7,10-dione is sourced from PubChem (CID 166790818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).