benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride

C54H64Cl2N4O8 — CID 54771361

IUPACbenzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-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)OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C54H62N4O8.2ClH/c55-33-13-11-25-45(53(61)65-37-39-17-3-1-4-18-39)57-49(59)27-15-35-63-47-31-29-41-21-7-9-23-43(41)51(47)52-44-24-10-8-22-42(44)30-32-48(52)64-36-16-28-50(60)58-46(26-12-14-34-56)54(62)66-38-40-19-5-2-6-20-40;;/h1-10,17-24,29-32,45-46H,11-16,25-28,33-38,55-56H2,(H,57,59)(H,58,60);2*1H/t45-,46-;;/m1../s1
InChIKeyFWXAAGMRXGQQLJ-FQUFHOMZSA-N
MW968.03 g/mol
LogP9.54
Rot. Bonds27

About benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride

benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride (PubChem CID 54771361) has the molecular formula C54H64Cl2N4O8 and a molecular weight of 968.03 g/mol. Its IUPAC name is benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride
PubChem CID54771361
Molecular FormulaC54H64Cl2N4O8
Molecular Weight968.03 g/mol
Exact Mass966.41
IUPAC Namebenzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-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)OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C54H62N4O8.2ClH/c55-33-13-11-25-45(53(61)65-37-39-17-3-1-4-18-39)57-49(59)27-15-35-63-47-31-29-41-21-7-9-23-43(41)51(47)52-44-24-10-8-22-42(44)30-32-48(52)64-36-16-28-50(60)58-46(26-12-14-34-56)54(62)66-38-40-19-5-2-6-20-40;;/h1-10,17-24,29-32,45-46H,11-16,25-28,33-38,55-56H2,(H,57,59)(H,58,60);2*1H/t45-,46-;;/m1../s1
InChIKeyFWXAAGMRXGQQLJ-FQUFHOMZSA-N
XLogP9.54
TPSA181.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.03
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-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 benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The IUPAC name of benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride (CID 54771361) is benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride.
What is the SMILES notation for benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The canonical SMILES for benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-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)OCc2ccccc2)ccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
The InChIKey is FWXAAGMRXGQQLJ-FQUFHOMZSA-N. The full InChI is InChI=1S/C54H62N4O8.2ClH/c55-33-13-11-25-45(53(61)65-37-39-17-3-1-4-18-39)57-49(59)27-15-35-63-47-31-29-41-21-7-9-23-43(41)51(47)52-44-24-10-8-22-42(44)30-32-48(52)64-36-16-28-50(60)58-46(26-12-14-34-56)54(62)66-38-40-19-5-2-6-20-40;;/h1-10,17-24,29-32,45-46H,11-16,25-28,33-38,55-56H2,(H,57,59)(H,58,60);2*1H/t45-,46-;;/m1../s1.
What are the key properties of benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride?
benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride has a molecular weight of 968.03 g/mol, XLogP of 9.54, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride is sourced from PubChem (CID 54771361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).