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

C29H30N4O4 — CID 59052511

IUPACN-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)CCCc1ccccc1
InChIInChI=1S/C29H30N4O4/c1-32(33(21-30)16-8-13-22-9-4-2-5-10-22)29(35)25(19-23-11-6-3-7-12-23)31-28(34)24-14-15-26-27(20-24)37-18-17-36-26/h2-7,9-12,14-15,20,25H,8,13,16-19H2,1H3,(H,31,34)/t25-/m0/s1
InChIKeyCZTSNSSQZSVLLK-VWLOTQADSA-N
MW498.58 g/mol
LogP3.59
Rot. Bonds10

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

N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59052511) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59052511
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)CCCc1ccccc1
InChIInChI=1S/C29H30N4O4/c1-32(33(21-30)16-8-13-22-9-4-2-5-10-22)29(35)25(19-23-11-6-3-7-12-23)31-28(34)24-14-15-26-27(20-24)37-18-17-36-26/h2-7,9-12,14-15,20,25H,8,13,16-19H2,1H3,(H,31,34)/t25-/m0/s1
InChIKeyCZTSNSSQZSVLLK-VWLOTQADSA-N
XLogP3.59
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.59
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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Related Compounds

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052372
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 55398886
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 110322203

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59052511) is N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2)N(C#N)CCCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CZTSNSSQZSVLLK-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-32(33(21-30)16-8-13-22-9-4-2-5-10-22)29(35)25(19-23-11-6-3-7-12-23)31-28(34)24-14-15-26-27(20-24)37-18-17-36-26/h2-7,9-12,14-15,20,25H,8,13,16-19H2,1H3,(H,31,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-1-[[cyano(3-phenylpropyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.59, 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]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59052511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).