3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide

C33H36N4O5 — CID 70242873

IUPAC3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(C(C(=O)NC(Cc2ccc(N)nc2)C(=O)NCc2ccc(CCO)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H36N4O5/c1-41-27-12-8-25(9-13-27)31(26-10-14-28(42-2)15-11-26)33(40)37-29(19-24-7-16-30(34)35-21-24)32(39)36-20-23-5-3-22(4-6-23)17-18-38/h3-16,21,29,31,38H,17-20H2,1-2H3,(H2,34,35)(H,36,39)(H,37,40)
InChIKeyWVKPCEZVXBWHRF-UHFFFAOYSA-N
MW568.67 g/mol
LogP3.39
Rot. Bonds13

About 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide

3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide (PubChem CID 70242873) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide
PubChem CID70242873
Molecular FormulaC33H36N4O5
Molecular Weight568.67 g/mol
Exact Mass568.27
IUPAC Name3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(C(C(=O)NC(Cc2ccc(N)nc2)C(=O)NCc2ccc(CCO)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H36N4O5/c1-41-27-12-8-25(9-13-27)31(26-10-14-28(42-2)15-11-26)33(40)37-29(19-24-7-16-30(34)35-21-24)32(39)36-20-23-5-3-22(4-6-23)17-18-38/h3-16,21,29,31,38H,17-20H2,1-2H3,(H2,34,35)(H,36,39)(H,37,40)
InChIKeyWVKPCEZVXBWHRF-UHFFFAOYSA-N
XLogP3.39
TPSA135.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide with MolForge

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Related Compounds

N-[[4-(2-amino-2-oxoethyl)phenyl]methyl]-4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]butanamide
CID 70242034
4-(2-amino-4-pyridinyl)-2-[[2,2-bis(4-hydroxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]butanamide
CID 70243026
N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
CID 67029493
2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-3-[4-(methyliminomethylamino)phenyl]propanamide
CID 70280287
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanamide
CID 67029632
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanamide
CID 67029540
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-dichlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanamide
CID 67029667
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide (CID 70242873) is 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide is COc1ccc(C(C(=O)NC(Cc2ccc(N)nc2)C(=O)NCc2ccc(CCO)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide?
The InChIKey is WVKPCEZVXBWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-41-27-12-8-25(9-13-27)31(26-10-14-28(42-2)15-11-26)33(40)37-29(19-24-7-16-30(34)35-21-24)32(39)36-20-23-5-3-22(4-6-23)17-18-38/h3-16,21,29,31,38H,17-20H2,1-2H3,(H2,34,35)(H,36,39)(H,37,40).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide?
3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide has a molecular weight of 568.67 g/mol, XLogP of 3.39, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 70242873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).