methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate

C25H27N3O3S — CID 23436495

IUPACmethyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C25H27N3O3S/c1-31-25(30)22(13-15-32-2)28-24(29)20-12-11-18(17-27-23-10-6-7-14-26-23)16-21(20)19-8-4-3-5-9-19/h3-12,14,16,22H,13,15,17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUKVYPFCLYYHZNO-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.39
Rot. Bonds10

About methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate (PubChem CID 23436495) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
PubChem CID23436495
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Namemethyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1
InChIInChI=1S/C25H27N3O3S/c1-31-25(30)22(13-15-32-2)28-24(29)20-12-11-18(17-27-23-10-6-7-14-26-23)16-21(20)19-8-4-3-5-9-19/h3-12,14,16,22H,13,15,17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUKVYPFCLYYHZNO-UHFFFAOYSA-N
XLogP4.39
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate with MolForge

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Related Compounds

(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
N'-(4-methylsulfanyl-1-oxobutan-2-yl)-2-phenyl-4-[(pyridin-2-ylamino)methyl]benzohydrazide
CID 20624305
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
CID 20648544
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
CID 23436556
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-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
CID 158635102
methyl 2-[[5-[(2-amino-3-sulfanylpropyl)amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 85067590
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate (CID 23436495) is methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)c1ccc(CNc2ccccn2)cc1-c1ccccc1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate?
The InChIKey is UKVYPFCLYYHZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-31-25(30)22(13-15-32-2)28-24(29)20-12-11-18(17-27-23-10-6-7-14-26-23)16-21(20)19-8-4-3-5-9-19/h3-12,14,16,22H,13,15,17H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate has a molecular weight of 449.58 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 23436495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).