[(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

C67H77Cl3N8O8 — CID 175845043

About [(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

[(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 (PubChem CID 175845043) has the molecular formula C67H77Cl3N8O8 and a molecular weight of 1228.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 175845043
• Molecular Formula: C67H77Cl3N8O8
• Molecular Weight: 1228.76 g/mol
• Exact Mass: 1226.49
• IUPAC Name: [(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
• SMILES: CCOC[C@H](NC(=O)[C@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@H](CC(=O)NC[C@H](C)N(C)C(=O)[C@H](C)CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C67H77Cl3N8O8/c1-10-84-43-58(74-64(81)46(4)71-40-49-27-32-53(69)37-60(49)85-55-33-28-48(29-34-55)59-41-72-61(78(59)9)42-75(5)6)66(83)77(8)54(36-47-25-30-52(68)31-26-47)38-62(79)73-39-45(3)76(7)65(82)44(2)35-63(80)86-67(50-19-13-11-14-20-50,51-21-15-12-16-22-51)56-23-17-18-24-57(56)70/h11-34,37,41,44-46,54,58,71H,10,35-36,38-40,42-43H2,1-9H3,(H,73,79)(H,74,81)/t44-,45+,46+,54+,58+/m1/s1
• InChIKey: DXJFYOYTDOAFCW-PZGYDWPPSA-N
• XLogP: 10.89
• TPSA: 176.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.76
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CCOC[C@H](NC(=O)[C@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@H](CC(=O)NC[C@H](C)N(C)C(=O)[C@H](C)CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)Cc1ccc(Cl)cc1.

What is the InChIKey of [(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?

The InChIKey is DXJFYOYTDOAFCW-PZGYDWPPSA-N. The full InChI is InChI=1S/C67H77Cl3N8O8/c1-10-84-43-58(74-64(81)46(4)71-40-49-27-32-53(69)37-60(49)85-55-33-28-48(29-34-55)59-41-72-61(78(59)9)42-75(5)6)66(83)77(8)54(36-47-25-30-52(68)31-26-47)38-62(79)73-39-45(3)76(7)65(82)44(2)35-63(80)86-67(50-19-13-11-14-20-50,51-21-15-12-16-22-51)56-23-17-18-24-57(56)70/h11-34,37,41,44-46,54,58,71H,10,35-36,38-40,42-43H2,1-9H3,(H,73,79)(H,74,81)/t44-,45+,46+,54+,58+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1228.76 g/mol, XLogP of 10.89, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 175845043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).