benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride

C53H71Cl2N7O7 — CID 46885106

About benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride

benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride (PubChem CID 46885106) has the molecular formula C53H71Cl2N7O7 and a molecular weight of 989.10 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride
• PubChem CID: 46885106
• Molecular Formula: C53H71Cl2N7O7
• Molecular Weight: 989.10 g/mol
• Exact Mass: 987.48
• IUPAC Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride
• SMILES: C/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C53H69N7O7.2ClH/c1-35(2)28-31-65-45-26-24-38-18-9-11-20-40(38)48(45)49-41-21-12-10-19-39(41)25-27-46(49)66-34-47(61)58-42(22-13-14-29-54)50(62)59-43(23-15-30-57-53(55)56-5)51(63)60-44(32-36(3)4)52(64)67-33-37-16-7-6-8-17-37;;/h6-12,16-21,24-27,35-36,42-44H,13-15,22-23,28-34,54H2,1-5H3,(H,58,61)(H,59,62)(H,60,63)(H3,55,56,57);2*1H/t42-,43-,44+;;/m1../s1
• InChIKey: SLDYKMKCEDUBPO-CTTHZNEDSA-N
• XLogP: 7.99
• TPSA: 208.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.10
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride?

The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride (CID 46885106) is benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride.

What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride?

The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride is C/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.Cl.Cl.

What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride?

The InChIKey is SLDYKMKCEDUBPO-CTTHZNEDSA-N. The full InChI is InChI=1S/C53H69N7O7.2ClH/c1-35(2)28-31-65-45-26-24-38-18-9-11-20-40(38)48(45)49-41-21-12-10-19-39(41)25-27-46(49)66-34-47(61)58-42(22-13-14-29-54)50(62)59-43(23-15-30-57-53(55)56-5)51(63)60-44(32-36(3)4)52(64)67-33-37-16-7-6-8-17-37;;/h6-12,16-21,24-27,35-36,42-44H,13-15,22-23,28-34,54H2,1-5H3,(H,58,61)(H,59,62)(H,60,63)(H3,55,56,57);2*1H/t42-,43-,44+;;/m1../s1.

What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride?

benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride has a molecular weight of 989.10 g/mol, XLogP of 7.99, 26 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;dihydrochloride is sourced from PubChem (CID 46885106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).