[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate

C64H89N7O14 — CID 146353071

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate (PubChem CID 146353071) has the molecular formula C64H89N7O14 and a molecular weight of 1180.45 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate
• PubChem CID: 146353071
• Molecular Formula: C64H89N7O14
• Molecular Weight: 1180.45 g/mol
• Exact Mass: 1179.65
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C)CC(=O)NCC(=O)N(C)CC/C=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)[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NC)c1
• InChI: InChI=1S/C64H89N7O14/c1-12-43(4)36-55(73)66-40-57(75)69(8)33-18-17-26-58(76)84-41-64(5,6)59(77)62(80)71-34-19-16-25-49(71)63(81)85-51(29-27-45-28-30-52(82-10)53(38-45)83-11)46-23-20-24-47(39-46)67-54(72)31-32-56(74)70(9)50(35-42(2)3)61(79)68-48(60(78)65-7)37-44-21-14-13-15-22-44/h13-15,17,20-24,26,28,30,38-39,42-43,48-51H,12,16,18-19,25,27,29,31-37,40-41H2,1-11H3,(H,65,78)(H,66,73)(H,67,72)(H,68,79)/b26-17-/t43-,48+,49-,50-,51+/m0/s1
• InChIKey: YIQBFYHLKYNOTG-UFLAHSJSSA-N
• XLogP: 6.46
• TPSA: 265.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.45
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate (CID 146353071) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate is CC[C@H](C)CC(=O)NCC(=O)N(C)CC/C=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)[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)NC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?

The InChIKey is YIQBFYHLKYNOTG-UFLAHSJSSA-N. The full InChI is InChI=1S/C64H89N7O14/c1-12-43(4)36-55(73)66-40-57(75)69(8)33-18-17-26-58(76)84-41-64(5,6)59(77)62(80)71-34-19-16-25-49(71)63(81)85-51(29-27-45-28-30-52(82-10)53(38-45)83-11)46-23-20-24-47(39-46)67-54(72)31-32-56(74)70(9)50(35-42(2)3)61(79)68-48(60(78)65-7)37-44-21-14-13-15-22-44/h13-15,17,20-24,26,28,30,38-39,42-43,48-51H,12,16,18-19,25,27,29,31-37,40-41H2,1-11H3,(H,65,78)(H,66,73)(H,67,72)(H,68,79)/b26-17-/t43-,48+,49-,50-,51+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate has a molecular weight of 1180.45 g/mol, XLogP of 6.46, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[methyl-[(2S)-4-methyl-1-[[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-[3,3-dimethyl-4-[(Z)-5-[methyl-[2-[[(3S)-3-methylpentanoyl]amino]acetyl]amino]pent-2-enoyl]oxy-2-oxobutanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 146353071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).