2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine

C31H42F3N7O4 — CID 11181210

About 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine

2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine (PubChem CID 11181210) has the molecular formula C31H42F3N7O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
• PubChem CID: 11181210
• Molecular Formula: C31H42F3N7O4
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.33
• IUPAC Name: 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
• SMILES: CC1CNC(=O)[C@H](CN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2C1
• InChI: InChI=1S/C31H42F3N7O4/c1-18(2)26-29(44)40-24(17-39-30(35)36)27(42)38-16-19(3)13-21-8-4-5-10-25(21)45-12-11-37-23(28(43)41-26)15-20-7-6-9-22(14-20)31(32,33)34/h4-10,14,18-19,23-24,26,37H,11-13,15-17H2,1-3H3,(H,38,42)(H,40,44)(H,41,43)(H4,35,36,39)/t19?,23-,24-,26-/m0/s1
• InChIKey: COLUUKADFCUYAF-BZYQHAJGSA-N
• XLogP: 1.49
• TPSA: 172.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?

The IUPAC name of 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine (CID 11181210) is 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine.

What is the SMILES notation for 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?

The canonical SMILES for 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine is CC1CNC(=O)[C@H](CN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2C1.

What is the InChIKey of 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?

The InChIKey is COLUUKADFCUYAF-BZYQHAJGSA-N. The full InChI is InChI=1S/C31H42F3N7O4/c1-18(2)26-29(44)40-24(17-39-30(35)36)27(42)38-16-19(3)13-21-8-4-5-10-25(21)45-12-11-37-23(28(43)41-26)15-20-7-6-9-22(14-20)31(32,33)34/h4-10,14,18-19,23-24,26,37H,11-13,15-17H2,1-3H3,(H,38,42)(H,40,44)(H,41,43)(H4,35,36,39)/t19?,23-,24-,26-/m0/s1.

What are the key properties of 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine?

2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine has a molecular weight of 633.72 g/mol, XLogP of 1.49, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine is sourced from PubChem (CID 11181210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).