N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide

C19H31F2N5O4 — CID 146625869

IUPACN-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CNC=O)C(=O)NCC(=O)N1CC2(CCN(C)CC2(F)F)C1
InChIInChI=1S/C19H31F2N5O4/c1-13(2)6-14(24-15(28)7-22-12-27)17(30)23-8-16(29)26-9-18(10-26)4-5-25(3)11-19(18,20)21/h12-14H,4-11H2,1-3H3,(H,22,27)(H,23,30)(H,24,28)
InChIKeyILKDMYJJXDGHPF-UHFFFAOYSA-N
MW431.48 g/mol
LogP-0.82
Rot. Bonds9

About N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide

N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide (PubChem CID 146625869) has the molecular formula C19H31F2N5O4 and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide
PubChem CID146625869
Molecular FormulaC19H31F2N5O4
Molecular Weight431.48 g/mol
Exact Mass431.23
IUPAC NameN-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CNC=O)C(=O)NCC(=O)N1CC2(CCN(C)CC2(F)F)C1
InChIInChI=1S/C19H31F2N5O4/c1-13(2)6-14(24-15(28)7-22-12-27)17(30)23-8-16(29)26-9-18(10-26)4-5-25(3)11-19(18,20)21/h12-14H,4-11H2,1-3H3,(H,22,27)(H,23,30)(H,24,28)
InChIKeyILKDMYJJXDGHPF-UHFFFAOYSA-N
XLogP-0.82
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide?
The IUPAC name of N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide (CID 146625869) is N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide.
What is the SMILES notation for N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide?
The canonical SMILES for N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide is CC(C)CC(NC(=O)CNC=O)C(=O)NCC(=O)N1CC2(CCN(C)CC2(F)F)C1.
What is the InChIKey of N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide?
The InChIKey is ILKDMYJJXDGHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N5O4/c1-13(2)6-14(24-15(28)7-22-12-27)17(30)23-8-16(29)26-9-18(10-26)4-5-25(3)11-19(18,20)21/h12-14H,4-11H2,1-3H3,(H,22,27)(H,23,30)(H,24,28).
What are the key properties of N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide?
N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide has a molecular weight of 431.48 g/mol, XLogP of -0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,5-difluoro-7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-4-methylpentanamide is sourced from PubChem (CID 146625869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).