3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid

C57H72Cl2N8O9 — CID 167414603

IUPAC3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid
SMILESC[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)C(CC(=O)NC[C@H](C)N(C)C(=O)C(CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C57H72Cl2N8O9/c1-36(65(8)55(73)42(28-52(69)70)26-38-14-12-11-13-15-38)32-62-51(68)30-45(27-39-16-21-43(58)22-17-39)66(9)56(74)47(31-53(71)76-57(3,4)5)63-54(72)37(2)60-33-41-18-23-44(59)29-49(41)75-46-24-19-40(20-25-46)48-34-61-50(67(48)10)35-64(6)7/h11-25,29,34,36-37,42,45,47,60H,26-28,30-33,35H2,1-10H3,(H,62,68)(H,63,72)(H,69,70)/t36-,37-,42?,45?,47-/m0/s1
InChIKeyMLBHHXBFZFYEIS-MHGIPQBASA-N
MW1084.16 g/mol
LogP7.70
Rot. Bonds26

About 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 167414603) has the molecular formula C57H72Cl2N8O9 and a molecular weight of 1084.16 g/mol. Its IUPAC name is 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID167414603
Molecular FormulaC57H72Cl2N8O9
Molecular Weight1084.16 g/mol
Exact Mass1082.48
IUPAC Name3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid
SMILESC[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)C(CC(=O)NC[C@H](C)N(C)C(=O)C(CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C57H72Cl2N8O9/c1-36(65(8)55(73)42(28-52(69)70)26-38-14-12-11-13-15-38)32-62-51(68)30-45(27-39-16-21-43(58)22-17-39)66(9)56(74)47(31-53(71)76-57(3,4)5)63-54(72)37(2)60-33-41-18-23-44(59)29-49(41)75-46-24-19-40(20-25-46)48-34-61-50(67(48)10)35-64(6)7/h11-25,29,34,36-37,42,45,47,60H,26-28,30-33,35H2,1-10H3,(H,62,68)(H,63,72)(H,69,70)/t36-,37-,42?,45?,47-/m0/s1
InChIKeyMLBHHXBFZFYEIS-MHGIPQBASA-N
XLogP7.70
TPSA204.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.16
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(2S)-1-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-ethoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-3-methyl-4-oxobutanoate
CID 175845043
(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
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
(3R)-3-benzyl-4-[[3-[[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]oxan-4-yl]-methylamino]-4-oxobutanoic acid
CID 146597268
methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate
CID 167414601
4-[[2-[[2-[2-[[4-chloro-2-[4-[3-methyl-2-(pyrrolidin-1-ylmethyl)imidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-3-(4-chlorophenyl)propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 146584646
(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid
CID 146597028
(3S)-3-[(3R)-3-[[(2S,3S)-2-[[(2R)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584536
(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 167414629
(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide
CID 146630367
(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584739
(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride
CID 146584908

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid (CID 167414603) is 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid is C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(C)C(CC(=O)NC[C@H](C)N(C)C(=O)C(CC(=O)O)Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is MLBHHXBFZFYEIS-MHGIPQBASA-N. The full InChI is InChI=1S/C57H72Cl2N8O9/c1-36(65(8)55(73)42(28-52(69)70)26-38-14-12-11-13-15-38)32-62-51(68)30-45(27-39-16-21-43(58)22-17-39)66(9)56(74)47(31-53(71)76-57(3,4)5)63-54(72)37(2)60-33-41-18-23-44(59)29-49(41)75-46-24-19-40(20-25-46)48-34-61-50(67(48)10)35-64(6)7/h11-25,29,34,36-37,42,45,47,60H,26-28,30-33,35H2,1-10H3,(H,62,68)(H,63,72)(H,69,70)/t36-,37-,42?,45?,47-/m0/s1.
What are the key properties of 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 1084.16 g/mol, XLogP of 7.70, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167414603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).