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

C52H60N6O8 — CID 54771364

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
SMILESNCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)OCc2ccccn2)ccc2ccccc12)C(=O)OCc1ccccn1
InChIInChI=1S/C52H60N6O8/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)/t43-,44-/m1/s1
InChIKeyATINGFBYBNPCHB-NDOUMJCMSA-N
MW897.09 g/mol
LogP7.48
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

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 (PubChem CID 54771364) has the molecular formula C52H60N6O8 and a molecular weight of 897.09 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.

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
PubChem CID54771364
Molecular FormulaC52H60N6O8
Molecular Weight897.09 g/mol
Exact Mass896.45
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
SMILESNCCCC[C@@H](NC(=O)CCCOc1ccc2ccccc2c1-c1c(OCCCC(=O)N[C@H](CCCCN)C(=O)OCc2ccccn2)ccc2ccccc12)C(=O)OCc1ccccn1
InChIInChI=1S/C52H60N6O8/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)/t43-,44-/m1/s1
InChIKeyATINGFBYBNPCHB-NDOUMJCMSA-N
XLogP7.48
TPSA207.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 57.48
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 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?
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 (CID 54771364) 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.
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?
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 is 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?
The InChIKey is ATINGFBYBNPCHB-NDOUMJCMSA-N. The full InChI is InChI=1S/C52H60N6O8/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)/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?
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 has a molecular weight of 897.09 g/mol, XLogP of 7.48, 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 is sourced from PubChem (CID 54771364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).