methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate

C24H34N6O4 — CID 155540468

IUPACmethyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C24H34N6O4/c1-18(23(32)28-19(2)24(33)34-4)27-22(31)17-29(3)13-14-30(15-20-9-5-7-11-25-20)16-21-10-6-8-12-26-21/h5-12,18-19H,13-17H2,1-4H3,(H,27,31)(H,28,32)/t18-,19-/m1/s1
InChIKeyMZVCLYQBAOTMEC-RTBURBONSA-N
MW470.57 g/mol
LogP0.59
Rot. Bonds13

About methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate (PubChem CID 155540468) has the molecular formula C24H34N6O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate
PubChem CID155540468
Molecular FormulaC24H34N6O4
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C24H34N6O4/c1-18(23(32)28-19(2)24(33)34-4)27-22(31)17-29(3)13-14-30(15-20-9-5-7-11-25-20)16-21-10-6-8-12-26-21/h5-12,18-19H,13-17H2,1-4H3,(H,27,31)(H,28,32)/t18-,19-/m1/s1
InChIKeyMZVCLYQBAOTMEC-RTBURBONSA-N
XLogP0.59
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate (CID 155540468) is methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(C)CCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is MZVCLYQBAOTMEC-RTBURBONSA-N. The full InChI is InChI=1S/C24H34N6O4/c1-18(23(32)28-19(2)24(33)34-4)27-22(31)17-29(3)13-14-30(15-20-9-5-7-11-25-20)16-21-10-6-8-12-26-21/h5-12,18-19H,13-17H2,1-4H3,(H,27,31)(H,28,32)/t18-,19-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 470.57 g/mol, XLogP of 0.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 155540468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).