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

C24H28N4O4 — CID 59052667

IUPACN-[(2S)-1-[[benzyl(cyano)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)Cc1ccccc1
InChIInChI=1S/C24H28N4O4/c1-17(2)13-20(24(30)27(3)28(16-25)15-18-7-5-4-6-8-18)26-23(29)19-9-10-21-22(14-19)32-12-11-31-21/h4-10,14,17,20H,11-13,15H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyJNXXVGTTZUUGCE-FQEVSTJZSA-N
MW436.51 g/mol
LogP2.96
Rot. Bonds8

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

N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052667) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052667
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[(2S)-1-[[benzyl(cyano)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)Cc1ccccc1
InChIInChI=1S/C24H28N4O4/c1-17(2)13-20(24(30)27(3)28(16-25)15-18-7-5-4-6-8-18)26-23(29)19-9-10-21-22(14-19)32-12-11-31-21/h4-10,14,17,20H,11-13,15H2,1-3H3,(H,26,29)/t20-/m0/s1
InChIKeyJNXXVGTTZUUGCE-FQEVSTJZSA-N
XLogP2.96
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.96
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-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052667) is N-[(2S)-1-[[benzyl(cyano)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-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[benzyl(cyano)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)Cc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JNXXVGTTZUUGCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17(2)13-20(24(30)27(3)28(16-25)15-18-7-5-4-6-8-18)26-23(29)19-9-10-21-22(14-19)32-12-11-31-21/h4-10,14,17,20H,11-13,15H2,1-3H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).