11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide

C41H39N7O4+2 — CID 58570141

IUPAC11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide
SMILESO=C(CCC[NH+]1CCCC1)c1ccc2nc3c4ccc5c(=O)n6c7cc(C(=O)NCC[NH+]8CCCC8)ccc7nc6c6ccc(c(=O)n3c2c1)c4c56
InChIInChI=1S/C41H37N7O4/c49-34(6-5-20-45-16-1-2-17-45)24-7-13-30-32(22-24)47-37(43-30)26-9-12-29-36-27(10-11-28(35(26)36)40(47)51)38-44-31-14-8-25(23-33(31)48(38)41(29)52)39(50)42-15-21-46-18-3-4-19-46/h7-14,22-23H,1-6,15-21H2,(H,42,50)/p+2
InChIKeyZJDAZRXOYUDPJA-UHFFFAOYSA-P
MW693.81 g/mol
LogP2.39
Rot. Bonds9

About 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide

11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide (PubChem CID 58570141) has the molecular formula C41H39N7O4+2 and a molecular weight of 693.81 g/mol. Its IUPAC name is 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide.

Molecular Properties

Compound Name11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide
PubChem CID58570141
Molecular FormulaC41H39N7O4+2
Molecular Weight693.81 g/mol
Exact Mass693.31
IUPAC Name11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide
SMILESO=C(CCC[NH+]1CCCC1)c1ccc2nc3c4ccc5c(=O)n6c7cc(C(=O)NCC[NH+]8CCCC8)ccc7nc6c6ccc(c(=O)n3c2c1)c4c56
InChIInChI=1S/C41H37N7O4/c49-34(6-5-20-45-16-1-2-17-45)24-7-13-30-32(22-24)47-37(43-30)26-9-12-29-36-27(10-11-28(35(26)36)40(47)51)38-44-31-14-8-25(23-33(31)48(38)41(29)52)39(50)42-15-21-46-18-3-4-19-46/h7-14,22-23H,1-6,15-21H2,(H,42,50)/p+2
InChIKeyZJDAZRXOYUDPJA-UHFFFAOYSA-P
XLogP2.39
TPSA123.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.81
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
The IUPAC name of 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide (CID 58570141) is 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide.
What is the SMILES notation for 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
The canonical SMILES for 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide is O=C(CCC[NH+]1CCCC1)c1ccc2nc3c4ccc5c(=O)n6c7cc(C(=O)NCC[NH+]8CCCC8)ccc7nc6c6ccc(c(=O)n3c2c1)c4c56.
What is the InChIKey of 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
The InChIKey is ZJDAZRXOYUDPJA-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H37N7O4/c49-34(6-5-20-45-16-1-2-17-45)24-7-13-30-32(22-24)47-37(43-30)26-9-12-29-36-27(10-11-28(35(26)36)40(47)51)38-44-31-14-8-25(23-33(31)48(38)41(29)52)39(50)42-15-21-46-18-3-4-19-46/h7-14,22-23H,1-6,15-21H2,(H,42,50)/p+2.
What are the key properties of 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide?
11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide has a molecular weight of 693.81 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25-dioxo-21-(4-pyrrolidin-1-ium-1-ylbutanoyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-7-carboxamide is sourced from PubChem (CID 58570141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).