22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

C38H33N7O5S — CID 10168965

IUPAC22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3ccc4c(n3)-c3nc5nc6c(cc5cc3CC4)CCc3ccc(C(=O)O)nc3-6)cccc12
InChIInChI=1S/C38H33N7O5S/c1-45(2)30-7-3-6-27-26(30)5-4-8-31(27)51(49,50)40-18-17-39-37(46)28-15-13-21-9-11-23-19-25-20-24-12-10-22-14-16-29(38(47)48)42-33(22)35(24)44-36(25)43-34(23)32(21)41-28/h3-8,13-16,19-20,40H,9-12,17-18H2,1-2H3,(H,39,46)(H,47,48)
InChIKeyHMVMVOFXYBETAH-UHFFFAOYSA-N
MW699.79 g/mol
LogP4.58
Rot. Bonds8

About 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (PubChem CID 10168965) has the molecular formula C38H33N7O5S and a molecular weight of 699.79 g/mol. Its IUPAC name is 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

Molecular Properties

Compound Name22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
PubChem CID10168965
Molecular FormulaC38H33N7O5S
Molecular Weight699.79 g/mol
Exact Mass699.23
IUPAC Name22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3ccc4c(n3)-c3nc5nc6c(cc5cc3CC4)CCc3ccc(C(=O)O)nc3-6)cccc12
InChIInChI=1S/C38H33N7O5S/c1-45(2)30-7-3-6-27-26(30)5-4-8-31(27)51(49,50)40-18-17-39-37(46)28-15-13-21-9-11-23-19-25-20-24-12-10-22-14-16-29(38(47)48)42-33(22)35(24)44-36(25)43-34(23)32(21)41-28/h3-8,13-16,19-20,40H,9-12,17-18H2,1-2H3,(H,39,46)(H,47,48)
InChIKeyHMVMVOFXYBETAH-UHFFFAOYSA-N
XLogP4.58
TPSA167.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.79
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The IUPAC name of 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (CID 10168965) is 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.
What is the SMILES notation for 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The canonical SMILES for 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)c3ccc4c(n3)-c3nc5nc6c(cc5cc3CC4)CCc3ccc(C(=O)O)nc3-6)cccc12.
What is the InChIKey of 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The InChIKey is HMVMVOFXYBETAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N7O5S/c1-45(2)30-7-3-6-27-26(30)5-4-8-31(27)51(49,50)40-18-17-39-37(46)28-15-13-21-9-11-23-19-25-20-24-12-10-22-14-16-29(38(47)48)42-33(22)35(24)44-36(25)43-34(23)32(21)41-28/h3-8,13-16,19-20,40H,9-12,17-18H2,1-2H3,(H,39,46)(H,47,48).
What are the key properties of 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid has a molecular weight of 699.79 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylcarbamoyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is sourced from PubChem (CID 10168965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).