2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate

C36H50F2N4O7 — CID 129058105

About 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate

2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate (PubChem CID 129058105) has the molecular formula C36H50F2N4O7 and a molecular weight of 688.81 g/mol. Its IUPAC name is 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate
• PubChem CID: 129058105
• Molecular Formula: C36H50F2N4O7
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.36
• IUPAC Name: 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate
• SMILES: CCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)OCC(C)C
• InChI: InChI=1S/C36H50F2N4O7/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/h13-14,17,20-21,23,26-28,30H,8-12,15-16,18-19H2,1-7H3,(H,41,45)/t21-,23-,26-,27+,28+,30-/m1/s1
• InChIKey: MCDOZLTWYQWPMT-SNEWYVJZSA-N
• XLogP: 6.41
• TPSA: 129.18 Ų
• 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	688.81
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate?

The IUPAC name of 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate (CID 129058105) is 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate.

What is the SMILES notation for 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate?

The canonical SMILES for 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate is CCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate?

The InChIKey is MCDOZLTWYQWPMT-SNEWYVJZSA-N. The full InChI is InChI=1S/C36H50F2N4O7/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/h13-14,17,20-21,23,26-28,30H,8-12,15-16,18-19H2,1-7H3,(H,41,45)/t21-,23-,26-,27+,28+,30-/m1/s1.

What are the key properties of 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate?

2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate has a molecular weight of 688.81 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (1R,18R,20R,24S,27S,28S)-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-pentaene-27-carboxylate is sourced from PubChem (CID 129058105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).