methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid

C27H27ClF3N5O8S2 — CID 162333254

About methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid

methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid (PubChem CID 162333254) has the molecular formula C27H27ClF3N5O8S2 and a molecular weight of 706.12 g/mol. Its IUPAC name is methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 162333254
• Molecular Formula: C27H27ClF3N5O8S2
• Molecular Weight: 706.12 g/mol
• Exact Mass: 705.09
• IUPAC Name: methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)C(N)CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26ClN5O6S2.C2HF3O2/c1-36-19-8-4-7-18-23(19)24(30-39(34,35)22-10-9-20(26)38-22)29-31(18)14-16-6-3-5-15(11-16)13-28-21(32)12-17(27)25(33)37-2;3-2(4,5)1(6)7/h3-11,17H,12-14,27H2,1-2H3,(H,28,32)(H,29,30);(H,6,7)
• InChIKey: BLCLNBSKONKEBY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 191.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.12
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid (CID 162333254) is methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid is COC(=O)C(N)CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

The InChIKey is BLCLNBSKONKEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O6S2.C2HF3O2/c1-36-19-8-4-7-18-23(19)24(30-39(34,35)22-10-9-20(26)38-22)29-31(18)14-16-6-3-5-15(11-16)13-28-21(32)12-17(27)25(33)37-2;3-2(4,5)1(6)7/h3-11,17H,12-14,27H2,1-2H3,(H,28,32)(H,29,30);(H,6,7).

What are the key properties of methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid?

methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 706.12 g/mol, XLogP of 3.75, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-4-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162333254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).