[4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate

C68H86N8O17 — CID 167287828

About [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate

[4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate (PubChem CID 167287828) has the molecular formula C68H86N8O17 and a molecular weight of 1287.47 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate
• PubChem CID: 167287828
• Molecular Formula: C68H86N8O17
• Molecular Weight: 1287.47 g/mol
• Exact Mass: 1286.61
• IUPAC Name: [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-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)[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)NCC(=O)N(C)CC)c1
• InChI: InChI=1S/C68H86N8O17/c1-10-61(81)91-44-68(3,4)62(82)65(85)76-33-16-15-22-52(76)66(86)93-54(29-25-47-26-30-55(88-8)56(40-47)89-9)48-20-17-21-49(41-48)70-57(77)31-32-59(79)74(7)53(39-46-23-27-50(28-24-46)92-67(87)75-34-36-90-37-35-75)63(83)71-51(38-45-18-13-12-14-19-45)64(84)73(6)43-58(78)69-42-60(80)72(5)11-2/h10,12-14,17-21,23-24,26-28,30,40-41,51-54H,1,11,15-16,22,25,29,31-39,42-44H2,2-9H3,(H,69,78)(H,70,77)(H,71,83)/t51-,52+,53+,54-/m1/s1
• InChIKey: KWNRHPPDZKUEJV-YYAKRATLSA-N
• XLogP: 5.03
• TPSA: 295.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate?

The IUPAC name of [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate (CID 167287828) is [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate.

What is the SMILES notation for [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate?

The canonical SMILES for [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-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)[C@@H](Cc2ccc(OC(=O)N3CCOCC3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)NCC(=O)N(C)CC)c1.

What is the InChIKey of [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate?

The InChIKey is KWNRHPPDZKUEJV-YYAKRATLSA-N. The full InChI is InChI=1S/C68H86N8O17/c1-10-61(81)91-44-68(3,4)62(82)65(85)76-33-16-15-22-52(76)66(86)93-54(29-25-47-26-30-55(88-8)56(40-47)89-9)48-20-17-21-49(41-48)70-57(77)31-32-59(79)74(7)53(39-46-23-27-50(28-24-46)92-67(87)75-34-36-90-37-35-75)63(83)71-51(38-45-18-13-12-14-19-45)64(84)73(6)43-58(78)69-42-60(80)72(5)11-2/h10,12-14,17-21,23-24,26-28,30,40-41,51-54H,1,11,15-16,22,25,29,31-39,42-44H2,2-9H3,(H,69,78)(H,70,77)(H,71,83)/t51-,52+,53+,54-/m1/s1.

What are the key properties of [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate?

[4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate has a molecular weight of 1287.47 g/mol, XLogP of 5.03, 31 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoyl]-methylamino]-3-[[(2R)-1-[[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 167287828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).