N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide

C26H34N2O5 — CID 4188978

IUPACN-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NC(CO)Cc1ccccc1)C(=O)NC(COC)C(O)c1ccccc1
InChIInChI=1S/C26H34N2O5/c1-3-10-21(16-24(30)27-22(17-29)15-19-11-6-4-7-12-19)26(32)28-23(18-33-2)25(31)20-13-8-5-9-14-20/h3-9,11-14,21-23,25,29,31H,1,10,15-18H2,2H3,(H,27,30)(H,28,32)
InChIKeyRYSQXEYPKYAWLW-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.15
Rot. Bonds14

About N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide

N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide (PubChem CID 4188978) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
PubChem CID4188978
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC NameN-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
SMILESC=CCC(CC(=O)NC(CO)Cc1ccccc1)C(=O)NC(COC)C(O)c1ccccc1
InChIInChI=1S/C26H34N2O5/c1-3-10-21(16-24(30)27-22(17-29)15-19-11-6-4-7-12-19)26(32)28-23(18-33-2)25(31)20-13-8-5-9-14-20/h3-9,11-14,21-23,25,29,31H,1,10,15-18H2,2H3,(H,27,30)(H,28,32)
InChIKeyRYSQXEYPKYAWLW-UHFFFAOYSA-N
XLogP2.15
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 135961085
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
(2R)-N-[(1R)-2-hydroxy-1-phenylethyl]-N'-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-prop-2-enylbutanediamide
CID 6607488
N-(2-hydroxy-1-phenylethyl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4178309
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate
CID 4248548
[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylpent-4-enoate
CID 135739296
[(1S,2S)-2-[[(2S)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2S)-2-benzylpent-4-enoate
CID 135961069
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate
CID 6605939
[(2R)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122406209
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607296
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3-methoxy-1-phenylpropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 4166838
[(1S,2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607179

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide?
The IUPAC name of N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide (CID 4188978) is N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide?
The canonical SMILES for N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide is C=CCC(CC(=O)NC(CO)Cc1ccccc1)C(=O)NC(COC)C(O)c1ccccc1.
What is the InChIKey of N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide?
The InChIKey is RYSQXEYPKYAWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-3-10-21(16-24(30)27-22(17-29)15-19-11-6-4-7-12-19)26(32)28-23(18-33-2)25(31)20-13-8-5-9-14-20/h3-9,11-14,21-23,25,29,31H,1,10,15-18H2,2H3,(H,27,30)(H,28,32).
What are the key properties of N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide?
N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide has a molecular weight of 454.57 g/mol, XLogP of 2.15, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-N'-(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 4188978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).