(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide

C31H42N6O5 — CID 59242347

IUPAC(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)NCC1CCCCC1
InChIInChI=1S/C31H42N6O5/c1-37(22-24-12-6-3-7-13-24)29(39)18-26(31(40)34-19-23-10-4-2-5-11-23)35-27-21-32-25(20-33-27)15-16-28(38)36-42-30-14-8-9-17-41-30/h3,6-7,12-13,15-16,20-21,23,26,30H,2,4-5,8-11,14,17-19,22H2,1H3,(H,33,35)(H,34,40)(H,36,38)/b16-15+/t26-,30?/m1/s1
InChIKeyOKFQGAIJCSKHBP-FPJZYKPWSA-N
MW578.71 g/mol
LogP3.59
Rot. Bonds13

About (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide

(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide (PubChem CID 59242347) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide.

Molecular Properties

Compound Name(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide
PubChem CID59242347
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)NCC1CCCCC1
InChIInChI=1S/C31H42N6O5/c1-37(22-24-12-6-3-7-13-24)29(39)18-26(31(40)34-19-23-10-4-2-5-11-23)35-27-21-32-25(20-33-27)15-16-28(38)36-42-30-14-8-9-17-41-30/h3,6-7,12-13,15-16,20-21,23,26,30H,2,4-5,8-11,14,17-19,22H2,1H3,(H,33,35)(H,34,40)(H,36,38)/b16-15+/t26-,30?/m1/s1
InChIKeyOKFQGAIJCSKHBP-FPJZYKPWSA-N
XLogP3.59
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide?
The IUPAC name of (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide (CID 59242347) is (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide.
What is the SMILES notation for (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide?
The canonical SMILES for (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide is CN(Cc1ccccc1)C(=O)C[C@@H](Nc1cnc(/C=C/C(=O)NOC2CCCCO2)cn1)C(=O)NCC1CCCCC1.
What is the InChIKey of (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide?
The InChIKey is OKFQGAIJCSKHBP-FPJZYKPWSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-37(22-24-12-6-3-7-13-24)29(39)18-26(31(40)34-19-23-10-4-2-5-11-23)35-27-21-32-25(20-33-27)15-16-28(38)36-42-30-14-8-9-17-41-30/h3,6-7,12-13,15-16,20-21,23,26,30H,2,4-5,8-11,14,17-19,22H2,1H3,(H,33,35)(H,34,40)(H,36,38)/b16-15+/t26-,30?/m1/s1.
What are the key properties of (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide?
(2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide has a molecular weight of 578.71 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-benzyl-N-(cyclohexylmethyl)-N'-methyl-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]butanediamide is sourced from PubChem (CID 59242347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).