[(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C69H94N6O16 — CID 167287813

About [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

[(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 167287813) has the molecular formula C69H94N6O16 and a molecular weight of 1263.54 g/mol. Its IUPAC name is [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 167287813
• Molecular Formula: C69H94N6O16
• Molecular Weight: 1263.54 g/mol
• Exact Mass: 1262.67
• IUPAC Name: [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)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](CCc1cc(OC)c(OC)cc1OC)c1cccc(OCC(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](COC(C)(C)C)C(=O)NCC(=O)N(C)CCC)c1
• InChI: InChI=1S/C69H94N6O16/c1-15-18-28-52(64(81)71-51(37-45-30-31-46-24-19-20-25-47(46)36-45)65(82)74(11)54(42-90-68(4,5)6)63(80)70-41-59(76)72(9)34-16-2)73(10)60(77)43-88-50-27-23-26-48(38-50)55(33-32-49-39-57(86-13)58(87-14)40-56(49)85-12)91-67(84)53-29-21-22-35-75(53)66(83)62(79)69(7,8)44-89-61(78)17-3/h17,19-20,23-27,30-31,36,38-40,51-55H,3,15-16,18,21-22,28-29,32-35,37,41-44H2,1-2,4-14H3,(H,70,80)(H,71,81)/t51-,52-,53-,54-,55+/m0/s1
• InChIKey: ILTHZJLQHYBQPY-YYMWQOELSA-N
• XLogP: 7.54
• TPSA: 255.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.54
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 167287813) is [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)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](CCc1cc(OC)c(OC)cc1OC)c1cccc(OCC(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](COC(C)(C)C)C(=O)NCC(=O)N(C)CCC)c1.

What is the InChIKey of [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is ILTHZJLQHYBQPY-YYMWQOELSA-N. The full InChI is InChI=1S/C69H94N6O16/c1-15-18-28-52(64(81)71-51(37-45-30-31-46-24-19-20-25-47(46)36-45)65(82)74(11)54(42-90-68(4,5)6)63(80)70-41-59(76)72(9)34-16-2)73(10)60(77)43-88-50-27-23-26-48(38-50)55(33-32-49-39-57(86-13)58(87-14)40-56(49)85-12)91-67(84)53-29-21-22-35-75(53)66(83)62(79)69(7,8)44-89-61(78)17-3/h17,19-20,23-27,30-31,36,38-40,51-55H,3,15-16,18,21-22,28-29,32-35,37,41-44H2,1-2,4-14H3,(H,70,80)(H,71,81)/t51-,52-,53-,54-,55+/m0/s1.

What are the key properties of [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

[(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 1263.54 g/mol, XLogP of 7.54, 34 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[2-[methyl-[(2S)-1-[[(2S)-1-[methyl-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[[2-[methyl(propyl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]-3-(2,4,5-trimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 167287813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).