methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde

C31H32N4O4S — CID 158635102

IUPACmethyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(-c2ncccc2CN)cc1-c1ccccc1.O=Cc1cccnc1
InChIInChI=1S/C25H27N3O3S.C6H5NO/c1-31-25(30)22(12-14-32-2)28-24(29)20-11-10-18(23-19(16-26)9-6-13-27-23)15-21(20)17-7-4-3-5-8-17;8-5-6-2-1-3-7-4-6/h3-11,13,15,22H,12,14,16,26H2,1-2H3,(H,28,29);1-5H/t22-;/m0./s1
InChIKeyHZRDFVGMMVQTNR-FTBISJDPSA-N
MW556.69 g/mol
LogP4.79
Rot. Bonds10

About methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde

methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde (PubChem CID 158635102) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
PubChem CID158635102
Molecular FormulaC31H32N4O4S
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Namemethyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(-c2ncccc2CN)cc1-c1ccccc1.O=Cc1cccnc1
InChIInChI=1S/C25H27N3O3S.C6H5NO/c1-31-25(30)22(12-14-32-2)28-24(29)20-11-10-18(23-19(16-26)9-6-13-27-23)15-21(20)17-7-4-3-5-8-17;8-5-6-2-1-3-7-4-6/h3-11,13,15,22H,12,14,16,26H2,1-2H3,(H,28,29);1-5H/t22-;/m0./s1
InChIKeyHZRDFVGMMVQTNR-FTBISJDPSA-N
XLogP4.79
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
CID 158663105
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde?
The IUPAC name of methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde (CID 158635102) is methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde.
What is the SMILES notation for methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde?
The canonical SMILES for methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde is COC(=O)[C@H](CCSC)NC(=O)c1ccc(-c2ncccc2CN)cc1-c1ccccc1.O=Cc1cccnc1.
What is the InChIKey of methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde?
The InChIKey is HZRDFVGMMVQTNR-FTBISJDPSA-N. The full InChI is InChI=1S/C25H27N3O3S.C6H5NO/c1-31-25(30)22(12-14-32-2)28-24(29)20-11-10-18(23-19(16-26)9-6-13-27-23)15-21(20)17-7-4-3-5-8-17;8-5-6-2-1-3-7-4-6/h3-11,13,15,22H,12,14,16,26H2,1-2H3,(H,28,29);1-5H/t22-;/m0./s1.
What are the key properties of methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde?
methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde has a molecular weight of 556.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde is sourced from PubChem (CID 158635102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).