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

C21H27N5O4 — CID 118001065

IUPACmethyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C21H27N5O4/c1-15(20(28)25-16(2)21(29)30-3)24-19(27)14-26(12-17-8-4-6-10-22-17)13-18-9-5-7-11-23-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)(H,25,28)/t15-,16-/m1/s1
InChIKeyQENCRAMSGVGQGW-HZPDHXFCSA-N
MW413.48 g/mol
LogP0.66
Rot. Bonds10

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

methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate (PubChem CID 118001065) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
PubChem CID118001065
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C21H27N5O4/c1-15(20(28)25-16(2)21(29)30-3)24-19(27)14-26(12-17-8-4-6-10-22-17)13-18-9-5-7-11-23-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)(H,25,28)/t15-,16-/m1/s1
InChIKeyQENCRAMSGVGQGW-HZPDHXFCSA-N
XLogP0.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

azanylidyneoxidanium;2-[bis(pyridin-2-ylmethyl)amino]-N-(1-pyridin-2-ylethyl)acetamide;iron(3+);diperchlorate
CID 11635986
2-methyl-3-[[2-(methylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82330085
methyl (2R)-2-[[(2S)-6-acetamido-2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]hexanoyl]amino]propanoate
CID 155551017
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methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
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CID 162118901
N-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 155804068
2-[[2-[[2-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]acetyl]amino]acetyl]amino]propanoic acid
CID 135235269
ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
6-[bis(pyridin-2-ylmethyl)amino]-4-methyl-3-[4-(methylamino)-4-oxobutan-2-yl]oxyhexanamide
CID 123613925
[(2R)-1-[[(2R)-1-[2-[4-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]phenyl]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 139489029
2-[methyl(pyridin-2-ylmethyl)amino]-N-[(1R)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate (CID 118001065) is methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is QENCRAMSGVGQGW-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-15(20(28)25-16(2)21(29)30-3)24-19(27)14-26(12-17-8-4-6-10-22-17)13-18-9-5-7-11-23-18/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)(H,25,28)/t15-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 413.48 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 118001065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).