[(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C70H90N8O15 — CID 167287804

About [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

[(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 167287804) has the molecular formula C70H90N8O15 and a molecular weight of 1283.53 g/mol. Its IUPAC name is [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 167287804
• Molecular Formula: C70H90N8O15
• Molecular Weight: 1283.53 g/mol
• Exact Mass: 1282.65
• IUPAC Name: [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• SMILES: C=CC(=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](Cc2cccc(NC(C)=O)c2)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC)c2ccccc2)c1
• InChI: InChI=1S/C70H90N8O15/c1-12-61(82)92-43-70(6,7)63(83)68(88)78-36-18-17-28-54(78)69(89)93-56(32-30-46-31-33-57(90-10)58(41-46)91-11)49-25-20-27-51(42-49)72-59(80)34-35-60(81)74-62(48-23-15-14-16-24-48)64(84)73-52(40-47-22-19-26-50(39-47)71-45(5)79)65(85)77-37-21-29-53(77)67(87)76(9)55(38-44(3)4)66(86)75(8)13-2/h12,14-16,19-20,22-27,31,33,39,41-42,44,52-56,62H,1,13,17-18,21,28-30,32,34-38,40,43H2,2-11H3,(H,71,79)(H,72,80)(H,73,84)(H,74,81)/t52-,53+,54-,55-,56+,62-/m0/s1
• InChIKey: ALYAMHFVCNIXME-FWDFWXRWSA-N
• XLogP: 7.23
• TPSA: 285.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.53
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 167287804) is [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is C=CC(=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](Cc2cccc(NC(C)=O)c2)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)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is ALYAMHFVCNIXME-FWDFWXRWSA-N. The full InChI is InChI=1S/C70H90N8O15/c1-12-61(82)92-43-70(6,7)63(83)68(88)78-36-18-17-28-54(78)69(89)93-56(32-30-46-31-33-57(90-10)58(41-46)91-11)49-25-20-27-51(42-49)72-59(80)34-35-60(81)74-62(48-23-15-14-16-24-48)64(84)73-52(40-47-22-19-26-50(39-47)71-45(5)79)65(85)77-37-21-29-53(77)67(87)76(9)55(38-44(3)4)66(86)75(8)13-2/h12,14-16,19-20,22-27,31,33,39,41-42,44,52-56,62H,1,13,17-18,21,28-30,32,34-38,40,43H2,2-11H3,(H,71,79)(H,72,80)(H,73,84)(H,74,81)/t52-,53+,54-,55-,56+,62-/m0/s1.

What are the key properties of [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

[(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 1283.53 g/mol, XLogP of 7.23, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[[4-[[(1S)-2-[[(2S)-3-(3-acetamidophenyl)-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]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 167287804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).