[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate

C48H55N5O8 — CID 54484526

IUPAC[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate
SMILESNCCCNC(=O)C1C2CCC(C(OC(=O)c3cccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2cccc3ccccc23)C1C(=O)NCCCN
InChIInChI=1S/C48H55N5O8/c49-21-7-23-51-43(54)39-29-17-19-35(37(25-29)60-47(58)33-15-5-11-27-9-1-3-13-31(27)33)41(39)45(56)53-46(57)42-36-20-18-30(40(42)44(55)52-24-8-22-50)26-38(36)61-48(59)34-16-6-12-28-10-2-4-14-32(28)34/h1-6,9-16,29-30,35-42H,7-8,17-26,49-50H2,(H,51,54)(H,52,55)(H,53,56,57)
InChIKeyXRJFWMRFJNCNMJ-UHFFFAOYSA-N
MW830.00 g/mol
LogP4.64
Rot. Bonds14

About [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate

[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate (PubChem CID 54484526) has the molecular formula C48H55N5O8 and a molecular weight of 830.00 g/mol. Its IUPAC name is [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate
PubChem CID54484526
Molecular FormulaC48H55N5O8
Molecular Weight830.00 g/mol
Exact Mass829.41
IUPAC Name[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate
SMILESNCCCNC(=O)C1C2CCC(C(OC(=O)c3cccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2cccc3ccccc23)C1C(=O)NCCCN
InChIInChI=1S/C48H55N5O8/c49-21-7-23-51-43(54)39-29-17-19-35(37(25-29)60-47(58)33-15-5-11-27-9-1-3-13-31(27)33)41(39)45(56)53-46(57)42-36-20-18-30(40(42)44(55)52-24-8-22-50)26-38(36)61-48(59)34-16-6-12-28-10-2-4-14-32(28)34/h1-6,9-16,29-30,35-42H,7-8,17-26,49-50H2,(H,51,54)(H,52,55)(H,53,56,57)
InChIKeyXRJFWMRFJNCNMJ-UHFFFAOYSA-N
XLogP4.64
TPSA209.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.00
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate?
The IUPAC name of [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate (CID 54484526) is [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate.
What is the SMILES notation for [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate?
The canonical SMILES for [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate is NCCCNC(=O)C1C2CCC(C(OC(=O)c3cccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2cccc3ccccc23)C1C(=O)NCCCN.
What is the InChIKey of [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate?
The InChIKey is XRJFWMRFJNCNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N5O8/c49-21-7-23-51-43(54)39-29-17-19-35(37(25-29)60-47(58)33-15-5-11-27-9-1-3-13-31(27)33)41(39)45(56)53-46(57)42-36-20-18-30(40(42)44(55)52-24-8-22-50)26-38(36)61-48(59)34-16-6-12-28-10-2-4-14-32(28)34/h1-6,9-16,29-30,35-42H,7-8,17-26,49-50H2,(H,51,54)(H,52,55)(H,53,56,57).
What are the key properties of [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate?
[5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate has a molecular weight of 830.00 g/mol, XLogP of 4.64, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminopropylcarbamoyl)-6-[[3-(3-aminopropylcarbamoyl)-6-(naphthalene-1-carbonyloxy)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] naphthalene-1-carboxylate is sourced from PubChem (CID 54484526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).