methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate

C33H41N7O6 — CID 118001061

IUPACmethyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C33H41N7O6/c1-23(32(44)38-24(2)33(45)46-3)37-30(42)15-14-29(41)36-19-16-25-10-12-26(13-11-25)39-31(43)22-40(20-27-8-4-6-17-34-27)21-28-9-5-7-18-35-28/h4-13,17-18,23-24H,14-16,19-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t23-,24-/m1/s1
InChIKeyJDUGBMWESRZYSJ-DNQXCXABSA-N
MW631.73 g/mol
LogP1.74
Rot. Bonds17

About methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (PubChem CID 118001061) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
PubChem CID118001061
Molecular FormulaC33H41N7O6
Molecular Weight631.73 g/mol
Exact Mass631.31
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C33H41N7O6/c1-23(32(44)38-24(2)33(45)46-3)37-30(42)15-14-29(41)36-19-16-25-10-12-26(13-11-25)39-31(43)22-40(20-27-8-4-6-17-34-27)21-28-9-5-7-18-35-28/h4-13,17-18,23-24H,14-16,19-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t23-,24-/m1/s1
InChIKeyJDUGBMWESRZYSJ-DNQXCXABSA-N
XLogP1.74
TPSA171.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate (CID 118001061) is methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCC(=O)NCCc1ccc(NC(=O)CN(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is JDUGBMWESRZYSJ-DNQXCXABSA-N. The full InChI is InChI=1S/C33H41N7O6/c1-23(32(44)38-24(2)33(45)46-3)37-30(42)15-14-29(41)36-19-16-25-10-12-26(13-11-25)39-31(43)22-40(20-27-8-4-6-17-34-27)21-28-9-5-7-18-35-28/h4-13,17-18,23-24H,14-16,19-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t23-,24-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 631.73 g/mol, XLogP of 1.74, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[4-[2-[4-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 118001061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).