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

C62H68Cl2N4O8 — CID 54771581

IUPACnaphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-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)OCc2cccc3ccccc23)ccc2ccccc12)C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C62H66N4O8.2ClH/c63-37-11-9-29-53(61(69)73-41-47-23-13-21-43-17-1-5-25-49(43)47)65-57(67)31-15-39-71-55-35-33-45-19-3-7-27-51(45)59(55)60-52-28-8-4-20-46(52)34-36-56(60)72-40-16-32-58(68)66-54(30-10-12-38-64)62(70)74-42-48-24-14-22-44-18-2-6-26-50(44)48;;/h1-8,13-14,17-28,33-36,53-54H,9-12,15-16,29-32,37-42,63-64H2,(H,65,67)(H,66,68);2*1H/t53-,54-;;/m1../s1
InChIKeyHNPJOUWZLUWWGW-LKTIUDPRSA-N
MW1068.15 g/mol
LogP11.84
Rot. Bonds27

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

naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride (PubChem CID 54771581) has the molecular formula C62H68Cl2N4O8 and a molecular weight of 1068.15 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride
PubChem CID54771581
Molecular FormulaC62H68Cl2N4O8
Molecular Weight1068.15 g/mol
Exact Mass1066.44
IUPAC Namenaphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-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)OCc2cccc3ccccc23)ccc2ccccc12)C(=O)OCc1cccc2ccccc12
InChIInChI=1S/C62H66N4O8.2ClH/c63-37-11-9-29-53(61(69)73-41-47-23-13-21-43-17-1-5-25-49(43)47)65-57(67)31-15-39-71-55-35-33-45-19-3-7-27-51(45)59(55)60-52-28-8-4-20-46(52)34-36-56(60)72-40-16-32-58(68)66-54(30-10-12-38-64)62(70)74-42-48-24-14-22-44-18-2-6-26-50(44)48;;/h1-8,13-14,17-28,33-36,53-54H,9-12,15-16,29-32,37-42,63-64H2,(H,65,67)(H,66,68);2*1H/t53-,54-;;/m1../s1
InChIKeyHNPJOUWZLUWWGW-LKTIUDPRSA-N
XLogP11.84
TPSA181.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.15
LogP ≤ 511.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The IUPAC name of naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride (CID 54771581) is naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride.
What is the SMILES notation for naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The canonical SMILES for naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-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)OCc2cccc3ccccc23)ccc2ccccc12)C(=O)OCc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The InChIKey is HNPJOUWZLUWWGW-LKTIUDPRSA-N. The full InChI is InChI=1S/C62H66N4O8.2ClH/c63-37-11-9-29-53(61(69)73-41-47-23-13-21-43-17-1-5-25-49(43)47)65-57(67)31-15-39-71-55-35-33-45-19-3-7-27-51(45)59(55)60-52-28-8-4-20-46(52)34-36-56(60)72-40-16-32-58(68)66-54(30-10-12-38-64)62(70)74-42-48-24-14-22-44-18-2-6-26-50(44)48;;/h1-8,13-14,17-28,33-36,53-54H,9-12,15-16,29-32,37-42,63-64H2,(H,65,67)(H,66,68);2*1H/t53-,54-;;/m1../s1.
What are the key properties of naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride has a molecular weight of 1068.15 g/mol, XLogP of 11.84, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-(naphthalen-1-ylmethoxy)-1-oxohexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride is sourced from PubChem (CID 54771581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).