(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide

C42H40F4N8O6S — CID 134338313

About (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide (PubChem CID 134338313) has the molecular formula C42H40F4N8O6S and a molecular weight of 860.89 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide
• PubChem CID: 134338313
• Molecular Formula: C42H40F4N8O6S
• Molecular Weight: 860.89 g/mol
• Exact Mass: 860.27
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide
• SMILES: Cc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2c3ccccc3N(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(C)nc3)S2(=O)=O)nc1
• InChI: InChI=1S/C42H40F4N8O6S/c1-25-9-12-38(48-21-25)52(4)42(58)35(18-28-15-31(45)20-32(46)16-28)50-40(56)24-54-37-8-6-5-7-36(37)53(61(54,59)60)23-39(55)49-34(17-27-13-29(43)19-30(44)14-27)41(57)51(3)33-11-10-26(2)47-22-33/h5-16,19-22,34-35H,17-18,23-24H2,1-4H3,(H,49,55)(H,50,56)/t34-,35-/m0/s1
• InChIKey: RDDYRVMPLJFPFE-PXLJZGITSA-N
• XLogP: 4.30
• TPSA: 165.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	860.89
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide (CID 134338313) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide is Cc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CN2c3ccccc3N(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(C)nc3)S2(=O)=O)nc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide?

The InChIKey is RDDYRVMPLJFPFE-PXLJZGITSA-N. The full InChI is InChI=1S/C42H40F4N8O6S/c1-25-9-12-38(48-21-25)52(4)42(58)35(18-28-15-31(45)20-32(46)16-28)50-40(56)24-54-37-8-6-5-7-36(37)53(61(54,59)60)23-39(55)49-34(17-27-13-29(43)19-30(44)14-27)41(57)51(3)33-11-10-26(2)47-22-33/h5-16,19-22,34-35H,17-18,23-24H2,1-4H3,(H,49,55)(H,50,56)/t34-,35-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide has a molecular weight of 860.89 g/mol, XLogP of 4.30, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-methyl-N-(6-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 134338313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).