methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate

C36H36ClF2N7O3S — CID 58156003

IUPACmethyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C36H36ClF2N7O3S/c1-49-35(48)31(21-50-20-22-6-3-2-4-7-22)44-34(47)25-10-11-26(27(37)15-25)32-43-30-18-42-36(41-17-23-9-12-28(38)29(39)14-23)45-33(30)46(32)19-24-8-5-13-40-16-24/h2-4,6-7,9-12,14-15,18,24,31,40H,5,8,13,16-17,19-21H2,1H3,(H,44,47)(H,41,42,45)/t24-,31+/m1/s1
InChIKeyZDVIJWUJTFVQCC-XJFCNFDWSA-N
MW720.25 g/mol
LogP6.24
Rot. Bonds13

About methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate

methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate (PubChem CID 58156003) has the molecular formula C36H36ClF2N7O3S and a molecular weight of 720.25 g/mol. Its IUPAC name is methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate
PubChem CID58156003
Molecular FormulaC36H36ClF2N7O3S
Molecular Weight720.25 g/mol
Exact Mass719.23
IUPAC Namemethyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
InChIInChI=1S/C36H36ClF2N7O3S/c1-49-35(48)31(21-50-20-22-6-3-2-4-7-22)44-34(47)25-10-11-26(27(37)15-25)32-43-30-18-42-36(41-17-23-9-12-28(38)29(39)14-23)45-33(30)46(32)19-24-8-5-13-40-16-24/h2-4,6-7,9-12,14-15,18,24,31,40H,5,8,13,16-17,19-21H2,1H3,(H,44,47)(H,41,42,45)/t24-,31+/m1/s1
InChIKeyZDVIJWUJTFVQCC-XJFCNFDWSA-N
XLogP6.24
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.25
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate (CID 58156003) is methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate is COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.
What is the InChIKey of methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate?
The InChIKey is ZDVIJWUJTFVQCC-XJFCNFDWSA-N. The full InChI is InChI=1S/C36H36ClF2N7O3S/c1-49-35(48)31(21-50-20-22-6-3-2-4-7-22)44-34(47)25-10-11-26(27(37)15-25)32-43-30-18-42-36(41-17-23-9-12-28(38)29(39)14-23)45-33(30)46(32)19-24-8-5-13-40-16-24/h2-4,6-7,9-12,14-15,18,24,31,40H,5,8,13,16-17,19-21H2,1H3,(H,44,47)(H,41,42,45)/t24-,31+/m1/s1.
What are the key properties of methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate?
methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate has a molecular weight of 720.25 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-benzylsulfanyl-2-[[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 58156003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).