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

C26H32N4O4 — CID 59052669

IUPACN-[(2S)-1-[[cyano(3-phenylpropyl)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)CCCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-19(2)16-22(28-25(31)21-11-12-23-24(17-21)34-15-14-33-23)26(32)29(3)30(18-27)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,17,19,22H,7,10,13-16H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyXRPLTDISPBYOIJ-QFIPXVFZSA-N
MW464.57 g/mol
LogP3.39
Rot. Bonds10

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

N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052669) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052669
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-[(2S)-1-[[cyano(3-phenylpropyl)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)CCCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-19(2)16-22(28-25(31)21-11-12-23-24(17-21)34-15-14-33-23)26(32)29(3)30(18-27)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,17,19,22H,7,10,13-16H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyXRPLTDISPBYOIJ-QFIPXVFZSA-N
XLogP3.39
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.39
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(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052669) is N-[(2S)-1-[[cyano(3-phenylpropyl)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(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[cyano(3-phenylpropyl)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)CCCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XRPLTDISPBYOIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-19(2)16-22(28-25(31)21-11-12-23-24(17-21)34-15-14-33-23)26(32)29(3)30(18-27)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,17,19,22H,7,10,13-16H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).