(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide

C26H36N4O6 — CID 160535226

IUPAC(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)CCNC1=O)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C26H36N4O6/c1-18(2)17-21(24(32)28-30-22(31)14-15-27-26(30)34)20(12-8-11-19-9-4-3-5-10-19)25(33)29-36-23-13-6-7-16-35-23/h3-5,8-11,18,20-21,23H,6-7,12-17H2,1-2H3,(H,27,34)(H,28,32)(H,29,33)/b11-8+/t20-,21+,23?/m0/s1
InChIKeyQWBJNBPIJIDKAW-IZSLRUSBSA-N
MW500.60 g/mol
LogP2.92
Rot. Bonds11

About (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide

(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide (PubChem CID 160535226) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
PubChem CID160535226
Molecular FormulaC26H36N4O6
Molecular Weight500.60 g/mol
Exact Mass500.26
IUPAC Name(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide
SMILESCC(C)C[C@@H](C(=O)NN1C(=O)CCNC1=O)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1
InChIInChI=1S/C26H36N4O6/c1-18(2)17-21(24(32)28-30-22(31)14-15-27-26(30)34)20(12-8-11-19-9-4-3-5-10-19)25(33)29-36-23-13-6-7-16-35-23/h3-5,8-11,18,20-21,23H,6-7,12-17H2,1-2H3,(H,27,34)(H,28,32)(H,29,33)/b11-8+/t20-,21+,23?/m0/s1
InChIKeyQWBJNBPIJIDKAW-IZSLRUSBSA-N
XLogP2.92
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylprop-2-enyl)butanediamide
CID 173203065
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2S,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173232881
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
CID 139917394
(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54344201
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
CID 173233139

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
The IUPAC name of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide (CID 160535226) is (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide.
What is the SMILES notation for (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
The canonical SMILES for (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide is CC(C)C[C@@H](C(=O)NN1C(=O)CCNC1=O)[C@H](C/C=C/c1ccccc1)C(=O)NOC1CCCCO1.
What is the InChIKey of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
The InChIKey is QWBJNBPIJIDKAW-IZSLRUSBSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-18(2)17-21(24(32)28-30-22(31)14-15-27-26(30)34)20(12-8-11-19-9-4-3-5-10-19)25(33)29-36-23-13-6-7-16-35-23/h3-5,8-11,18,20-21,23H,6-7,12-17H2,1-2H3,(H,27,34)(H,28,32)(H,29,33)/b11-8+/t20-,21+,23?/m0/s1.
What are the key properties of (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide?
(2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide has a molecular weight of 500.60 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2,6-dioxo-1,3-diazinan-1-yl)-2-(2-methylpropyl)-N'-(oxan-2-yloxy)-3-[(E)-3-phenylprop-2-enyl]butanediamide is sourced from PubChem (CID 160535226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).