4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide

C47H81N9O15 — CID 123931510

IUPAC4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide
SMILESCOCCOCCOCCN1CCNC(=O)C(C(=O)CO)CCC(C)C(O)NCCN(CCNC(=O)C2C=CC(C(=O)NCCCCCN)C(O)C2O)CCNC(=O)C2CCC(C(=O)NCC1)C(=O)C2=O
InChIInChI=1S/C47H81N9O15/c1-31-6-7-32(37(58)30-57)43(64)51-17-22-56(24-25-70-28-29-71-27-26-69-2)23-18-54-47(68)36-11-10-35(40(61)41(36)62)46(67)53-16-21-55(19-14-50-42(31)63)20-15-52-45(66)34-9-8-33(38(59)39(34)60)44(65)49-13-5-3-4-12-48/h8-9,31-36,38-39,42,50,57,59-60,63H,3-7,10-30,48H2,1-2H3,(H,49,65)(H,51,64)(H,52,66)(H,53,67)(H,54,68)
InChIKeyHTCWPTQZVKDRLI-UHFFFAOYSA-N
MW1012.21 g/mol
LogP-4.82
Rot. Bonds21

About 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide

4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide (PubChem CID 123931510) has the molecular formula C47H81N9O15 and a molecular weight of 1012.21 g/mol. Its IUPAC name is 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide
PubChem CID123931510
Molecular FormulaC47H81N9O15
Molecular Weight1012.21 g/mol
Exact Mass1011.59
IUPAC Name4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide
SMILESCOCCOCCOCCN1CCNC(=O)C(C(=O)CO)CCC(C)C(O)NCCN(CCNC(=O)C2C=CC(C(=O)NCCCCCN)C(O)C2O)CCNC(=O)C2CCC(C(=O)NCC1)C(=O)C2=O
InChIInChI=1S/C47H81N9O15/c1-31-6-7-32(37(58)30-57)43(64)51-17-22-56(24-25-70-28-29-71-27-26-69-2)23-18-54-47(68)36-11-10-35(40(61)41(36)62)46(67)53-16-21-55(19-14-50-42(31)63)20-15-52-45(66)34-9-8-33(38(59)39(34)60)44(65)49-13-5-3-4-12-48/h8-9,31-36,38-39,42,50,57,59-60,63H,3-7,10-30,48H2,1-2H3,(H,49,65)(H,51,64)(H,52,66)(H,53,67)(H,54,68)
InChIKeyHTCWPTQZVKDRLI-UHFFFAOYSA-N
XLogP-4.82
TPSA349.85 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.21
LogP ≤ 5-4.82
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide?
The IUPAC name of 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide (CID 123931510) is 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide is COCCOCCOCCN1CCNC(=O)C(C(=O)CO)CCC(C)C(O)NCCN(CCNC(=O)C2C=CC(C(=O)NCCCCCN)C(O)C2O)CCNC(=O)C2CCC(C(=O)NCC1)C(=O)C2=O.
What is the InChIKey of 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide?
The InChIKey is HTCWPTQZVKDRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H81N9O15/c1-31-6-7-32(37(58)30-57)43(64)51-17-22-56(24-25-70-28-29-71-27-26-69-2)23-18-54-47(68)36-11-10-35(40(61)41(36)62)46(67)53-16-21-55(19-14-50-42(31)63)20-15-52-45(66)34-9-8-33(38(59)39(34)60)44(65)49-13-5-3-4-12-48/h8-9,31-36,38-39,42,50,57,59-60,63H,3-7,10-30,48H2,1-2H3,(H,49,65)(H,51,64)(H,52,66)(H,53,67)(H,54,68).
What are the key properties of 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide?
4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide has a molecular weight of 1012.21 g/mol, XLogP of -4.82, 21 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-aminopentyl)-5,6-dihydroxy-1-N-[2-[10-hydroxy-14-(2-hydroxyacetyl)-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-11-methyl-2,15,23,25,26-pentaoxo-3,6,9,16,19,22-hexazabicyclo[22.2.2]octacosan-6-yl]ethyl]cyclohex-2-ene-1,4-dicarboxamide is sourced from PubChem (CID 123931510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).