(2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid

C31H32N6O5S — CID 155427690

About (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid (PubChem CID 155427690) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid
• PubChem CID: 155427690
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(C)CC(=O)N[C@H](C(=O)O)C(C)C)c2c1
• InChI: InChI=1S/C31H32N6O5S/c1-19(2)28(30(40)41)34-27(38)18-36(4)31(42)37-25-17-21(43-26-11-6-5-10-23(26)29(39)32-3)13-14-22(25)24(35-37)15-12-20-9-7-8-16-33-20/h5-17,19,28H,18H2,1-4H3,(H,32,39)(H,34,38)(H,40,41)/b15-12+/t28-/m0/s1
• InChIKey: CTFGQKVFSLYPJO-NXRHPMPYSA-N
• XLogP: 4.24
• TPSA: 146.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid (CID 155427690) is (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N(C)CC(=O)N[C@H](C(=O)O)C(C)C)c2c1.

What is the InChIKey of (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid?

The InChIKey is CTFGQKVFSLYPJO-NXRHPMPYSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-19(2)28(30(40)41)34-27(38)18-36(4)31(42)37-25-17-21(43-26-11-6-5-10-23(26)29(39)32-3)13-14-22(25)24(35-37)15-12-20-9-7-8-16-33-20/h5-17,19,28H,18H2,1-4H3,(H,32,39)(H,34,38)(H,40,41)/b15-12+/t28-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid?

(2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid has a molecular weight of 600.70 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[2-[methyl-[6-[2-(methylcarbamoyl)phenyl]sulfanyl-3-[(E)-2-pyridin-2-ylethenyl]indazole-1-carbonyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 155427690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).