(2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide

C46H42F8N6O8S — CID 122647589

About (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide

(2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide (PubChem CID 122647589) has the molecular formula C46H42F8N6O8S and a molecular weight of 990.93 g/mol. Its IUPAC name is (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide
• PubChem CID: 122647589
• Molecular Formula: C46H42F8N6O8S
• Molecular Weight: 990.93 g/mol
• Exact Mass: 990.27
• IUPAC Name: (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide
• SMILES: CCN(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(CC)c2ccc(OC(F)F)cc2)S1(=O)=O)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C46H42F8N6O8S/c1-3-57(33-9-13-35(14-10-33)67-45(51)52)43(63)37(21-27-17-29(47)23-30(48)18-27)55-41(61)25-59-39-7-5-6-8-40(39)60(69(59,65)66)26-42(62)56-38(22-28-19-31(49)24-32(50)20-28)44(64)58(4-2)34-11-15-36(16-12-34)68-46(53)54/h5-20,23-24,37-38,45-46H,3-4,21-22,25-26H2,1-2H3,(H,55,61)(H,56,62)/t37-,38-/m0/s1
• InChIKey: BAMAEMLYMFWNIJ-UWXQCODUSA-N
• XLogP: 6.88
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide?

The IUPAC name of (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide (CID 122647589) is (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide?

The canonical SMILES for (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide is CCN(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(CC)c2ccc(OC(F)F)cc2)S1(=O)=O)c1ccc(OC(F)F)cc1.

What is the InChIKey of (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide?

The InChIKey is BAMAEMLYMFWNIJ-UWXQCODUSA-N. The full InChI is InChI=1S/C46H42F8N6O8S/c1-3-57(33-9-13-35(14-10-33)67-45(51)52)43(63)37(21-27-17-29(47)23-30(48)18-27)55-41(61)25-59-39-7-5-6-8-40(39)60(69(59,65)66)26-42(62)56-38(22-28-19-31(49)24-32(50)20-28)44(64)58(4-2)34-11-15-36(16-12-34)68-46(53)54/h5-20,23-24,37-38,45-46H,3-4,21-22,25-26H2,1-2H3,(H,55,61)(H,56,62)/t37-,38-/m0/s1.

What are the key properties of (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide?

(2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide has a molecular weight of 990.93 g/mol, XLogP of 6.88, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-[2-[[(2S)-1-[4-(difluoromethoxy)-N-ethylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]acetyl]amino]-N-[4-(difluoromethoxy)phenyl]-3-(3,5-difluorophenyl)-N-ethylpropanamide is sourced from PubChem (CID 122647589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).