(3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C59H74ClF3N8O10 — CID 146596334

About (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146596334) has the molecular formula C59H74ClF3N8O10 and a molecular weight of 1147.73 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146596334
• Molecular Formula: C59H74ClF3N8O10
• Molecular Weight: 1147.73 g/mol
• Exact Mass: 1146.52
• IUPAC Name: (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(CN[C@@H](C)C(=O)N[C@@H](COC)C(=O)N(C)[C@H](CC(=O)NC[C@H](C)N(C)C(=O)[C@@H](CC(=O)O)Cc2ccccc2)Cc2ccc(Cl)cc2)c(Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C57H73ClN8O8.C2HF3O2/c1-8-40-16-19-44(51(30-40)74-48-24-20-43(21-25-48)50-35-60-52(65(50)6)36-66-26-12-13-27-66)34-59-39(3)55(70)62-49(37-73-7)57(72)64(5)47(29-42-17-22-46(58)23-18-42)32-53(67)61-33-38(2)63(4)56(71)45(31-54(68)69)28-41-14-10-9-11-15-41;3-2(4,5)1(6)7/h9-11,14-25,30,35,38-39,45,47,49,59H,8,12-13,26-29,31-34,36-37H2,1-7H3,(H,61,67)(H,62,70)(H,68,69);(H,6,7)/t38-,39-,45+,47-,49-;/m0./s1
• InChIKey: UUZFFWPTDJRTTB-COWKKYLBSA-N
• XLogP: 7.69
• TPSA: 224.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.73
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 146596334) is (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CCc1ccc(CN[C@@H](C)C(=O)N[C@@H](COC)C(=O)N(C)[C@H](CC(=O)NC[C@H](C)N(C)C(=O)[C@@H](CC(=O)O)Cc2ccccc2)Cc2ccc(Cl)cc2)c(Oc2ccc(-c3cnc(CN4CCCC4)n3C)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UUZFFWPTDJRTTB-COWKKYLBSA-N. The full InChI is InChI=1S/C57H73ClN8O8.C2HF3O2/c1-8-40-16-19-44(51(30-40)74-48-24-20-43(21-25-48)50-35-60-52(65(50)6)36-66-26-12-13-27-66)34-59-39(3)55(70)62-49(37-73-7)57(72)64(5)47(29-42-17-22-46(58)23-18-42)32-53(67)61-33-38(2)63(4)56(71)45(31-54(68)69)28-41-14-10-9-11-15-41;3-2(4,5)1(6)7/h9-11,14-25,30,35,38-39,45,47,49,59H,8,12-13,26-29,31-34,36-37H2,1-7H3,(H,61,67)(H,62,70)(H,68,69);(H,6,7)/t38-,39-,45+,47-,49-;/m0./s1.

What are the key properties of (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

(3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1147.73 g/mol, XLogP of 7.69, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[[(2S)-1-[[(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[[(2S)-2-[[4-ethyl-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146596334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).