N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide

C19H37N5O4 — CID 88912660

IUPACN-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O
InChIInChI=1S/C19H37N5O4/c1-13(25)9-8-10-17(26)22-16(11-20-18(4,5)14(2)23-27)12-21-19(6,7)15(3)24-28/h16,20-21,27-28H,8-12H2,1-7H3,(H,22,26)/b23-14+,24-15+
InChIKeyLKSVZBRXTKKUBT-OZEVPFDHSA-N
MW399.54 g/mol
LogP1.67
Rot. Bonds13

About N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide

N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide (PubChem CID 88912660) has the molecular formula C19H37N5O4 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide.

Molecular Properties

Compound NameN-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide
PubChem CID88912660
Molecular FormulaC19H37N5O4
Molecular Weight399.54 g/mol
Exact Mass399.28
IUPAC NameN-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O
InChIInChI=1S/C19H37N5O4/c1-13(25)9-8-10-17(26)22-16(11-20-18(4,5)14(2)23-27)12-21-19(6,7)15(3)24-28/h16,20-21,27-28H,8-12H2,1-7H3,(H,22,26)/b23-14+,24-15+
InChIKeyLKSVZBRXTKKUBT-OZEVPFDHSA-N
XLogP1.67
TPSA135.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide?
The IUPAC name of N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide (CID 88912660) is N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide.
What is the SMILES notation for N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide?
The canonical SMILES for N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide is CC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O.
What is the InChIKey of N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide?
The InChIKey is LKSVZBRXTKKUBT-OZEVPFDHSA-N. The full InChI is InChI=1S/C19H37N5O4/c1-13(25)9-8-10-17(26)22-16(11-20-18(4,5)14(2)23-27)12-21-19(6,7)15(3)24-28/h16,20-21,27-28H,8-12H2,1-7H3,(H,22,26)/b23-14+,24-15+.
What are the key properties of N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide?
N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide has a molecular weight of 399.54 g/mol, XLogP of 1.67, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]-5-oxohexanamide is sourced from PubChem (CID 88912660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).