3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid

C53H64Cl2N8O8 — CID 146596639

About 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid (PubChem CID 146596639) has the molecular formula C53H64Cl2N8O8 and a molecular weight of 1012.05 g/mol. Its IUPAC name is 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 146596639
• Molecular Formula: C53H64Cl2N8O8
• Molecular Weight: 1012.05 g/mol
• Exact Mass: 1010.42
• IUPAC Name: 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid
• SMILES: COCC(NC(=O)C(C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)C(CC(=O)N[C@@H]1C[C@@H]1N(C)C(=O)C(CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C53H64Cl2N8O8/c1-33(56-29-37-15-20-40(55)26-47(37)71-42-21-16-36(17-22-42)46-30-57-48(62(46)5)31-60(2)3)51(67)59-44(32-70-7)53(69)61(4)41(24-35-13-18-39(54)19-14-35)27-49(64)58-43-28-45(43)63(6)52(68)38(25-50(65)66)23-34-11-9-8-10-12-34/h8-22,26,30,33,38,41,43-45,56H,23-25,27-29,31-32H2,1-7H3,(H,58,64)(H,59,67)(H,65,66)/t33?,38?,41?,43-,44?,45+/m1/s1
• InChIKey: WIDHSPKWDOXYOL-SXLSKBORSA-N
• XLogP: 6.37
• TPSA: 187.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.05
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid?

The IUPAC name of 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid (CID 146596639) is 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid is COCC(NC(=O)C(C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)C(CC(=O)N[C@@H]1C[C@@H]1N(C)C(=O)C(CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1.

What is the InChIKey of 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid?

The InChIKey is WIDHSPKWDOXYOL-SXLSKBORSA-N. The full InChI is InChI=1S/C53H64Cl2N8O8/c1-33(56-29-37-15-20-40(55)26-47(37)71-42-21-16-36(17-22-42)46-30-57-48(62(46)5)31-60(2)3)51(67)59-44(32-70-7)53(69)61(4)41(24-35-13-18-39(54)19-14-35)27-49(64)58-43-28-45(43)63(6)52(68)38(25-50(65)66)23-34-11-9-8-10-12-34/h8-22,26,30,33,38,41,43-45,56H,23-25,27-29,31-32H2,1-7H3,(H,58,64)(H,59,67)(H,65,66)/t33?,38?,41?,43-,44?,45+/m1/s1.

What are the key properties of 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid?

3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 1012.05 g/mol, XLogP of 6.37, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[[(1S,2R)-2-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclopropyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146596639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).