pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride

C52H62Cl2N6O8 — CID 54771363

IUPACpyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)OCc2ccccn2)ccc2ccccc12)C(=O)OCc1ccccn1
InChIInChI=1S/C52H60N6O8.2ClH/c53-29-9-5-21-43(51(61)65-35-39-17-7-11-31-55-39)57-47(59)23-13-33-63-45-27-25-37-15-1-3-19-41(37)49(45)50-42-20-4-2-16-38(42)26-28-46(50)64-34-14-24-48(60)58-44(22-6-10-30-54)52(62)66-36-40-18-8-12-32-56-40;;/h1-4,7-8,11-12,15-20,25-28,31-32,43-44H,5-6,9-10,13-14,21-24,29-30,33-36,53-54H2,(H,57,59)(H,58,60);2*1H/t43-,44-;;/m1../s1
InChIKeyWSOSLWNEIRNQEP-PZIHBMPQSA-N
MW970.01 g/mol
LogP8.33
Rot. Bonds27

About pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride

pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride (PubChem CID 54771363) has the molecular formula C52H62Cl2N6O8 and a molecular weight of 970.01 g/mol. Its IUPAC name is pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride.

Molecular Properties

Compound Namepyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride
PubChem CID54771363
Molecular FormulaC52H62Cl2N6O8
Molecular Weight970.01 g/mol
Exact Mass968.40
IUPAC Namepyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride
SMILESCl.Cl.NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)OCc2ccccn2)ccc2ccccc12)C(=O)OCc1ccccn1
InChIInChI=1S/C52H60N6O8.2ClH/c53-29-9-5-21-43(51(61)65-35-39-17-7-11-31-55-39)57-47(59)23-13-33-63-45-27-25-37-15-1-3-19-41(37)49(45)50-42-20-4-2-16-38(42)26-28-46(50)64-34-14-24-48(60)58-44(22-6-10-30-54)52(62)66-36-40-18-8-12-32-56-40;;/h1-4,7-8,11-12,15-20,25-28,31-32,43-44H,5-6,9-10,13-14,21-24,29-30,33-36,53-54H2,(H,57,59)(H,58,60);2*1H/t43-,44-;;/m1../s1
InChIKeyWSOSLWNEIRNQEP-PZIHBMPQSA-N
XLogP8.33
TPSA207.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.01
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The IUPAC name of pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride (CID 54771363) is pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride.
What is the SMILES notation for pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The canonical SMILES for pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride is Cl.Cl.NCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)OCc2ccccn2)ccc2ccccc12)C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The InChIKey is WSOSLWNEIRNQEP-PZIHBMPQSA-N. The full InChI is InChI=1S/C52H60N6O8.2ClH/c53-29-9-5-21-43(51(61)65-35-39-17-7-11-31-55-39)57-47(59)23-13-33-63-45-27-25-37-15-1-3-19-41(37)49(45)50-42-20-4-2-16-38(42)26-28-46(50)64-34-14-24-48(60)58-44(22-6-10-30-54)52(62)66-36-40-18-8-12-32-56-40;;/h1-4,7-8,11-12,15-20,25-28,31-32,43-44H,5-6,9-10,13-14,21-24,29-30,33-36,53-54H2,(H,57,59)(H,58,60);2*1H/t43-,44-;;/m1../s1.
What are the key properties of pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride has a molecular weight of 970.01 g/mol, XLogP of 8.33, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride is sourced from PubChem (CID 54771363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).