6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite

C65H112N5O21P — CID 156898514

IUPAC6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite
SMILESCOOP(OCCCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCCCOCCOCCOCCOCCC(=O)C(C)C)Cc2ccccc21)OC(C)C
InChIInChI=1S/C65H112N5O21P/c1-55(2)61(71)21-27-76-31-35-80-39-38-79-34-30-75-25-15-12-20-63(73)70-54-57-16-8-9-17-58(57)64(65(69-66)59-18-10-11-19-60(59)70)68-24-29-78-33-37-82-41-43-84-45-47-86-49-51-88-53-52-87-50-48-85-46-44-83-42-40-81-36-32-77-28-22-62(72)67-23-13-6-7-14-26-89-92(91-74-5)90-56(3)4/h8-11,16-19,55-56,68-69H,6-7,12-15,20-54,66H2,1-5H3,(H,67,72)/b65-64-
InChIKeyKQNQHQWLECDQOQ-QNMTWXNSSA-N
MW1330.60 g/mol
LogP6.74
Rot. Bonds65

About 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite

6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite (PubChem CID 156898514) has the molecular formula C65H112N5O21P and a molecular weight of 1330.60 g/mol. Its IUPAC name is 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite.

Molecular Properties

Compound Name6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite
PubChem CID156898514
Molecular FormulaC65H112N5O21P
Molecular Weight1330.60 g/mol
Exact Mass1329.76
IUPAC Name6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite
SMILESCOOP(OCCCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCCCOCCOCCOCCOCCC(=O)C(C)C)Cc2ccccc21)OC(C)C
InChIInChI=1S/C65H112N5O21P/c1-55(2)61(71)21-27-76-31-35-80-39-38-79-34-30-75-25-15-12-20-63(73)70-54-57-16-8-9-17-58(57)64(65(69-66)59-18-10-11-19-60(59)70)68-24-29-78-33-37-82-41-43-84-45-47-86-49-51-88-53-52-87-50-48-85-46-44-83-42-40-81-36-32-77-28-22-62(72)67-23-13-6-7-14-26-89-92(91-74-5)90-56(3)4/h8-11,16-19,55-56,68-69H,6-7,12-15,20-54,66H2,1-5H3,(H,67,72)/b65-64-
InChIKeyKQNQHQWLECDQOQ-QNMTWXNSSA-N
XLogP6.74
TPSA282.70 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds65
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.60
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite?
The IUPAC name of 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite (CID 156898514) is 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite.
What is the SMILES notation for 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite?
The canonical SMILES for 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite is COOP(OCCCCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN/C1=C(\NN)c2ccccc2N(C(=O)CCCCOCCOCCOCCOCCC(=O)C(C)C)Cc2ccccc21)OC(C)C.
What is the InChIKey of 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite?
The InChIKey is KQNQHQWLECDQOQ-QNMTWXNSSA-N. The full InChI is InChI=1S/C65H112N5O21P/c1-55(2)61(71)21-27-76-31-35-80-39-38-79-34-30-75-25-15-12-20-63(73)70-54-57-16-8-9-17-58(57)64(65(69-66)59-18-10-11-19-60(59)70)68-24-29-78-33-37-82-41-43-84-45-47-86-49-51-88-53-52-87-50-48-85-46-44-83-42-40-81-36-32-77-28-22-62(72)67-23-13-6-7-14-26-89-92(91-74-5)90-56(3)4/h8-11,16-19,55-56,68-69H,6-7,12-15,20-54,66H2,1-5H3,(H,67,72)/b65-64-.
What are the key properties of 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite?
6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite has a molecular weight of 1330.60 g/mol, XLogP of 6.74, 65 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(11Z)-12-hydrazinyl-5-[5-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]pentanoyl]-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl methoxy propan-2-yl phosphite is sourced from PubChem (CID 156898514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).