methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid

C39H45F3N4O10S — CID 69006730

About methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid

methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 69006730) has the molecular formula C39H45F3N4O10S and a molecular weight of 818.87 g/mol. Its IUPAC name is methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 69006730
• Molecular Formula: C39H45F3N4O10S
• Molecular Weight: 818.87 g/mol
• Exact Mass: 818.28
• IUPAC Name: methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CCOc1cc([C@@H](Oc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H44N4O8S.C2HF3O2/c1-7-47-32-20-25(10-14-31(32)48-22(2)3)34(49-27-12-13-28-24(19-27)16-17-39-35(28)38)36(42)41-18-8-9-30(41)29-21-26(40-37(43)46-6)11-15-33(29)50(44,45)23(4)5;3-2(4,5)1(6)7/h10-17,19-23,30,34H,7-9,18H2,1-6H3,(H2,38,39)(H,40,43);(H,6,7)/t30-,34-;/m1./s1
• InChIKey: KSOFWBVRZFTVPG-CKNREQAESA-N
• XLogP: 7.48
• TPSA: 196.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.87
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid (CID 69006730) is methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid is CCOc1cc([C@@H](Oc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)ccc1OC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is KSOFWBVRZFTVPG-CKNREQAESA-N. The full InChI is InChI=1S/C37H44N4O8S.C2HF3O2/c1-7-47-32-20-25(10-14-31(32)48-22(2)3)34(49-27-12-13-28-24(19-27)16-17-39-35(28)38)36(42)41-18-8-9-30(41)29-21-26(40-37(43)46-6)11-15-33(29)50(44,45)23(4)5;3-2(4,5)1(6)7/h10-17,19-23,30,34H,7-9,18H2,1-6H3,(H2,38,39)(H,40,43);(H,6,7)/t30-,34-;/m1./s1.

What are the key properties of methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid?

methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 818.87 g/mol, XLogP of 7.48, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(2R)-1-[(2R)-2-(1-aminoisoquinolin-6-yl)oxy-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69006730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).