ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate

C25H29N3O5S — CID 162324491

IUPACethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(NS(C)=O)nc1.O
InChIInChI=1S/C25H27N3O4S.H2O/c1-3-32-24(29)16-22(27-25(30)21-13-14-23(26-17-21)28-33(2)31)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-14,17,22H,3,15-16H2,1-2H3,(H,26,28)(H,27,30);1H2/t22-,33?;/m1./s1
InChIKeyZBCLUOSJXXRNGO-HTIOSHDJSA-N
MW483.59 g/mol
LogP2.92
Rot. Bonds10

About ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate

ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate (PubChem CID 162324491) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate.

Molecular Properties

Compound Nameethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate
PubChem CID162324491
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nameethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(NS(C)=O)nc1.O
InChIInChI=1S/C25H27N3O4S.H2O/c1-3-32-24(29)16-22(27-25(30)21-13-14-23(26-17-21)28-33(2)31)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-14,17,22H,3,15-16H2,1-2H3,(H,26,28)(H,27,30);1H2/t22-,33?;/m1./s1
InChIKeyZBCLUOSJXXRNGO-HTIOSHDJSA-N
XLogP2.92
TPSA128.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
4-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylcyclohexane-1-carboxylic acid
CID 121331824
ethyl (3R)-3-[[2-amino-2-[amino(benzyl)hydrazinylidene]acetyl]amino]-4-(4-phenylphenyl)butanoate
CID 90723987
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-methylpyridine-3-carboxamide
CID 102673588
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
3-[(1,5-diethoxy-1,5-dioxo-3-phosphonopentan-3-yl)amino]-4-(4-phenylphenyl)butanoic acid
CID 67726328
ethyl (2R,4S)-4-[(2-methoxy-1,3-thiazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608216
ethyl (2R,4S)-4-[(2-methoxy-1,3-oxazole-5-carbonyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoate
CID 59608133
6-hydrazinyl-N-pentan-3-ylpyridine-3-carboxamide
CID 62247178
[[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium
CID 137047495
(2R,4S)-2-methyl-5-(4-phenylphenyl)-4-(pyridazine-4-carbonylamino)pentanoic acid
CID 59608201

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate?
The IUPAC name of ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate (CID 162324491) is ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate.
What is the SMILES notation for ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate?
The canonical SMILES for ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(NS(C)=O)nc1.O.
What is the InChIKey of ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate?
The InChIKey is ZBCLUOSJXXRNGO-HTIOSHDJSA-N. The full InChI is InChI=1S/C25H27N3O4S.H2O/c1-3-32-24(29)16-22(27-25(30)21-13-14-23(26-17-21)28-33(2)31)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h4-14,17,22H,3,15-16H2,1-2H3,(H,26,28)(H,27,30);1H2/t22-,33?;/m1./s1.
What are the key properties of ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate?
ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate has a molecular weight of 483.59 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[6-(methanesulfinamido)pyridine-3-carbonyl]amino]-4-(4-phenylphenyl)butanoate;hydrate is sourced from PubChem (CID 162324491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).