3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate

C29H35N3O3S — CID 23436556

IUPAC3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
SMILESCSCCC(NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)OCCC(C)C
InChIInChI=1S/C29H35N3O3S/c1-21(2)13-16-35-29(34)27(14-17-36-3)32-28(33)25-12-11-24(31-20-22-8-7-15-30-19-22)18-26(25)23-9-5-4-6-10-23/h4-12,15,18-19,21,27,31H,13-14,16-17,20H2,1-3H3,(H,32,33)
InChIKeyVNPNLQIFXFYIRI-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.80
Rot. Bonds13

About 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate

3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate (PubChem CID 23436556) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate.

Molecular Properties

Compound Name3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
PubChem CID23436556
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate
SMILESCSCCC(NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)OCCC(C)C
InChIInChI=1S/C29H35N3O3S/c1-21(2)13-16-35-29(34)27(14-17-36-3)32-28(33)25-12-11-24(31-20-22-8-7-15-30-19-22)18-26(25)23-9-5-4-6-10-23/h4-12,15,18-19,21,27,31H,13-14,16-17,20H2,1-3H3,(H,32,33)
InChIKeyVNPNLQIFXFYIRI-UHFFFAOYSA-N
XLogP5.80
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate with MolForge

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Related Compounds

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
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoyl]amino]butanoic acid
CID 11296263
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
(2,2,2-trifluoroacetyl) (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 87776672
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10790381
lithium;2-[[4-[benzyl(pyridin-3-yl)sulfamoyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224846

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate?
The IUPAC name of 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate (CID 23436556) is 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate.
What is the SMILES notation for 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate?
The canonical SMILES for 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate is CSCCC(NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate?
The InChIKey is VNPNLQIFXFYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-21(2)13-16-35-29(34)27(14-17-36-3)32-28(33)25-12-11-24(31-20-22-8-7-15-30-19-22)18-26(25)23-9-5-4-6-10-23/h4-12,15,18-19,21,27,31H,13-14,16-17,20H2,1-3H3,(H,32,33).
What are the key properties of 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate?
3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate has a molecular weight of 505.68 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylmethylamino)benzoyl]amino]butanoate is sourced from PubChem (CID 23436556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).