[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate

C72H96N10O15 — CID 167287766

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate (PubChem CID 167287766) has the molecular formula C72H96N10O15 and a molecular weight of 1341.61 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate
• PubChem CID: 167287766
• Molecular Formula: C72H96N10O15
• Molecular Weight: 1341.61 g/mol
• Exact Mass: 1340.71
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate
• SMILES: [H]/N=C/C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(CNC(=O)CN(C)C)cc2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC)c2ccccc2)c1
• InChI: InChI=1S/C72H96N10O15/c1-12-79(8)68(90)56(38-46(2)3)80(9)69(91)54-25-19-37-81(54)67(89)53(39-47-26-28-49(29-27-47)43-74-62(85)44-78(6)7)76-66(88)64(50-20-14-13-15-21-50)77-61(84)35-34-60(83)75-52-23-18-22-51(41-52)57(32-30-48-31-33-58(94-10)59(40-48)95-11)97-71(93)55-24-16-17-36-82(55)70(92)65(87)72(4,5)45-96-63(86)42-73/h13-15,18,20-23,26-29,31,33,40-42,46,53-57,64,73H,12,16-17,19,24-25,30,32,34-39,43-45H2,1-11H3,(H,74,85)(H,75,83)(H,76,88)(H,77,84)/b73-42+/t53-,54+,55-,56-,57+,64-/m0/s1
• InChIKey: TZVMUHYJRKYWHU-YJWXHVLZSA-N
• XLogP: 5.91
• TPSA: 312.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate (CID 167287766) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate is [H]/N=C/C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(CNC(=O)CN(C)C)cc2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC)c2ccccc2)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

The InChIKey is TZVMUHYJRKYWHU-YJWXHVLZSA-N. The full InChI is InChI=1S/C72H96N10O15/c1-12-79(8)68(90)56(38-46(2)3)80(9)69(91)54-25-19-37-81(54)67(89)53(39-47-26-28-49(29-27-47)43-74-62(85)44-78(6)7)76-66(88)64(50-20-14-13-15-21-50)77-61(84)35-34-60(83)75-52-23-18-22-51(41-52)57(32-30-48-31-33-58(94-10)59(40-48)95-11)97-71(93)55-24-16-17-36-82(55)70(92)65(87)72(4,5)45-96-63(86)42-73/h13-15,18,20-23,26-29,31,33,40-42,46,53-57,64,73H,12,16-17,19,24-25,30,32,34-39,43-45H2,1-11H3,(H,74,85)(H,75,83)(H,76,88)(H,77,84)/b73-42+/t53-,54+,55-,56-,57+,64-/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate has a molecular weight of 1341.61 g/mol, XLogP of 5.91, 34 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[[(1S)-2-[[(2S)-3-[4-[[[2-(dimethylamino)acetyl]amino]methyl]phenyl]-1-[(2R)-2-[[(2S)-1-[ethyl(methyl)amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[4-(2-iminoacetyl)oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 167287766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).