methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate

C30H34N8O4 — CID 155566534

IUPACmethyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1
InChIInChI=1S/C30H34N8O4/c1-21(29(40)34-22(2)30(41)42-3)33-28(39)16-23-10-12-27(13-11-23)38-20-26(35-36-38)19-37(17-24-8-4-6-14-31-24)18-25-9-5-7-15-32-25/h4-15,20-22H,16-19H2,1-3H3,(H,33,39)(H,34,40)/t21-,22-/m1/s1
InChIKeySZFUVQKYGGYSKJ-FGZHOGPDSA-N
MW570.65 g/mol
LogP1.98
Rot. Bonds13

About methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate (PubChem CID 155566534) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate
PubChem CID155566534
Molecular FormulaC30H34N8O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1
InChIInChI=1S/C30H34N8O4/c1-21(29(40)34-22(2)30(41)42-3)33-28(39)16-23-10-12-27(13-11-23)38-20-26(35-36-38)19-37(17-24-8-4-6-14-31-24)18-25-9-5-7-15-32-25/h4-15,20-22H,16-19H2,1-3H3,(H,33,39)(H,34,40)/t21-,22-/m1/s1
InChIKeySZFUVQKYGGYSKJ-FGZHOGPDSA-N
XLogP1.98
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate (CID 155566534) is methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)Cc1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is SZFUVQKYGGYSKJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-21(29(40)34-22(2)30(41)42-3)33-28(39)16-23-10-12-27(13-11-23)38-20-26(35-36-38)19-37(17-24-8-4-6-14-31-24)18-25-9-5-7-15-32-25/h4-15,20-22H,16-19H2,1-3H3,(H,33,39)(H,34,40)/t21-,22-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 570.65 g/mol, XLogP of 1.98, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 155566534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).