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

C26H25ClF3N5O8S2 — CID 66617143

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

(2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66617143) has the molecular formula C26H25ClF3N5O8S2 and a molecular weight of 692.09 g/mol. Its IUPAC name is (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66617143
• Molecular Formula: C26H25ClF3N5O8S2
• Molecular Weight: 692.09 g/mol
• Exact Mass: 691.08
• IUPAC Name: (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN[C@@H](CC(N)=O)C(=O)O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24ClN5O6S2.C2HF3O2/c1-36-18-7-3-6-17-22(18)23(29-38(34,35)21-9-8-19(25)37-21)28-30(17)13-15-5-2-4-14(10-15)12-27-16(24(32)33)11-20(26)31;3-2(4,5)1(6)7/h2-10,16,27H,11-13H2,1H3,(H2,26,31)(H,28,29)(H,32,33);(H,6,7)/t16-;/m0./s1
• InChIKey: XRDONVXVVFAHIK-NTISSMGPSA-N
• XLogP: 3.66
• TPSA: 202.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.09
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 66617143) is (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN[C@@H](CC(N)=O)C(=O)O)c1.O=C(O)C(F)(F)F.

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

The InChIKey is XRDONVXVVFAHIK-NTISSMGPSA-N. The full InChI is InChI=1S/C24H24ClN5O6S2.C2HF3O2/c1-36-18-7-3-6-17-22(18)23(29-38(34,35)21-9-8-19(25)37-21)28-30(17)13-15-5-2-4-14(10-15)12-27-16(24(32)33)11-20(26)31;3-2(4,5)1(6)7/h2-10,16,27H,11-13H2,1H3,(H2,26,31)(H,28,29)(H,32,33);(H,6,7)/t16-;/m0./s1.

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

(2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 692.09 g/mol, XLogP of 3.66, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66617143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).