(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide

C47H47F5N6O8S — CID 134338258

About (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide (PubChem CID 134338258) has the molecular formula C47H47F5N6O8S and a molecular weight of 950.98 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide
• PubChem CID: 134338258
• Molecular Formula: C47H47F5N6O8S
• Molecular Weight: 950.98 g/mol
• Exact Mass: 950.31
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide
• SMILES: CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CN1c2ccccc2N(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(CCF)c2ccc(OC)cc2)S1(=O)=O)c1ccc(OC)cc1
• InChI: InChI=1S/C47H47F5N6O8S/c1-4-18-55(36-9-13-38(65-2)14-10-36)46(61)40(24-30-20-32(49)26-33(50)21-30)53-44(59)28-57-42-7-5-6-8-43(42)58(67(57,63)64)29-45(60)54-41(25-31-22-34(51)27-35(52)23-31)47(62)56(19-17-48)37-11-15-39(66-3)16-12-37/h5-16,20-23,26-27,40-41H,4,17-19,24-25,28-29H2,1-3H3,(H,53,59)(H,54,60)/t40-,41-/m0/s1
• InChIKey: KWTMXSQFUXCQQT-YATWDLPUSA-N
• XLogP: 6.03
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.98
LogP ≤ 5	6.03
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-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide (CID 134338258) is (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide is CCCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CN1c2ccccc2N(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(CCF)c2ccc(OC)cc2)S1(=O)=O)c1ccc(OC)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide?

The InChIKey is KWTMXSQFUXCQQT-YATWDLPUSA-N. The full InChI is InChI=1S/C47H47F5N6O8S/c1-4-18-55(36-9-13-38(65-2)14-10-36)46(61)40(24-30-20-32(49)26-33(50)21-30)53-44(59)28-57-42-7-5-6-8-43(42)58(67(57,63)64)29-45(60)54-41(25-31-22-34(51)27-35(52)23-31)47(62)56(19-17-48)37-11-15-39(66-3)16-12-37/h5-16,20-23,26-27,40-41H,4,17-19,24-25,28-29H2,1-3H3,(H,53,59)(H,54,60)/t40-,41-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[2-[3-[2-[[(2S)-3-(3,5-difluorophenyl)-1-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide has a molecular weight of 950.98 g/mol, XLogP of 6.03, 20 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-[N-(2-fluoroethyl)-4-methoxyanilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-propylpropanamide is sourced from PubChem (CID 134338258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).