4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

C38H47F3N4O7 — CID 44616850

About 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44616850) has the molecular formula C38H47F3N4O7 and a molecular weight of 728.81 g/mol. Its IUPAC name is 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44616850
• Molecular Formula: C38H47F3N4O7
• Molecular Weight: 728.81 g/mol
• Exact Mass: 728.34
• IUPAC Name: 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C38H47F3N4O7/c1-24-20-45(25(2)23-46)35(47)32-19-31(43-37(50)42-30-14-12-29(13-15-30)38(39,40)41)16-17-33(32)52-26(3)7-5-6-18-51-34(24)22-44(4)21-27-8-10-28(11-9-27)36(48)49/h8-17,19,24-26,34,46H,5-7,18,20-23H2,1-4H3,(H,48,49)(H2,42,43,50)/t24-,25+,26+,34-/m1/s1
• InChIKey: MCLYKCAHKFGNAQ-MJQNYGCISA-N
• XLogP: 6.98
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid (CID 44616850) is 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is MCLYKCAHKFGNAQ-MJQNYGCISA-N. The full InChI is InChI=1S/C38H47F3N4O7/c1-24-20-45(25(2)23-46)35(47)32-19-31(43-37(50)42-30-14-12-29(13-15-30)38(39,40)41)16-17-33(32)52-26(3)7-5-6-18-51-34(24)22-44(4)21-27-8-10-28(11-9-27)36(48)49/h8-17,19,24-26,34,46H,5-7,18,20-23H2,1-4H3,(H,48,49)(H2,42,43,50)/t24-,25+,26+,34-/m1/s1.

What are the key properties of 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 728.81 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44616850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).