N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H30N4O4 — CID 59052668

IUPACN-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C#N)CCc1ccccc1
InChIInChI=1S/C25H30N4O4/c1-18(2)15-21(27-24(30)20-9-10-22-23(16-20)33-14-13-32-22)25(31)28(3)29(17-26)12-11-19-7-5-4-6-8-19/h4-10,16,18,21H,11-15H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyORRIDBNECBYFKG-NRFANRHFSA-N
MW450.54 g/mol
LogP3.00
Rot. Bonds9

About N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052668) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052668
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC NameN-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C#N)CCc1ccccc1
InChIInChI=1S/C25H30N4O4/c1-18(2)15-21(27-24(30)20-9-10-22-23(16-20)33-14-13-32-22)25(31)28(3)29(17-26)12-11-19-7-5-4-6-8-19/h4-10,16,18,21H,11-15H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyORRIDBNECBYFKG-NRFANRHFSA-N
XLogP3.00
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052668) is N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)N(C#N)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ORRIDBNECBYFKG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-18(2)15-21(27-24(30)20-9-10-22-23(16-20)33-14-13-32-22)25(31)28(3)29(17-26)12-11-19-7-5-4-6-8-19/h4-10,16,18,21H,11-15H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).