2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate

About 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate

2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate (PubChem CID 123416132) has the molecular formula C36H48F2N4O7 and a molecular weight of 686.80 g/mol. Its IUPAC name is 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate
PubChem CID	123416132
Molecular Formula	C36H48F2N4O7
Molecular Weight	686.80 g/mol
Exact Mass	686.35
IUPAC Name	2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate
SMILES	CCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCC=CC(F)(F)c3nc4ccc(OC)cc4nc3O2)C1C(=O)OCC(C)C
InChI	InChI=1S/C36H48F2N4O7/c1-8-11-23-27-18-42(28(23)33(44)47-19-20(2)3)32(43)30(35(4,5)6)41-34(45)49-26-16-21(26)12-9-10-15-36(37,38)29-31(48-27)40-25-17-22(46-7)13-14-24(25)39-29/h10,13-15,17,20-21,23,26-28,30H,8-9,11-12,16,18-19H2,1-7H3,(H,41,45)
InChIKey	PGJDSSJRUXWNNI-UHFFFAOYSA-N
XLogP	6.18
TPSA	129.18 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

The IUPAC name of 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate (CID 123416132) is 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate.

What is the SMILES notation for 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

The canonical SMILES for 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate is CCCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCC=CC(F)(F)c3nc4ccc(OC)cc4nc3O2)C1C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

The InChIKey is PGJDSSJRUXWNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2N4O7/c1-8-11-23-27-18-42(28(23)33(44)47-19-20(2)3)32(43)30(35(4,5)6)41-34(45)49-26-16-21(26)12-9-10-15-36(37,38)29-31(48-27)40-25-17-22(46-7)13-14-24(25)39-29/h10,13-15,17,20-21,23,26-28,30H,8-9,11-12,16,18-19H2,1-7H3,(H,41,45).

What are the key properties of 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate?

2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate has a molecular weight of 686.80 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 24-tert-butyl-13,13-difluoro-7-methoxy-22,25-dioxo-28-propyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,14-hexaene-27-carboxylate is sourced from PubChem (CID 123416132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).