[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

C55H63N3O13 — CID 175285510

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (PubChem CID 175285510) has the molecular formula C55H63N3O13 and a molecular weight of 974.12 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• PubChem CID: 175285510
• Molecular Formula: C55H63N3O13
• Molecular Weight: 974.12 g/mol
• Exact Mass: 973.44
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C55H63N3O13/c1-9-47(59)69-33-55(5,6)49(61)51(63)58-28-15-14-23-43(58)52(64)70-44(26-24-34-25-27-45(66-7)46(29-34)67-8)35-17-16-18-36(30-35)56-50(62)42(31-48(60)71-54(2,3)4)57-53(65)68-32-41-39-21-12-10-19-37(39)38-20-11-13-22-40(38)41/h9-13,16-22,25,27,29-30,41-44H,1,14-15,23-24,26,28,31-33H2,2-8H3,(H,56,62)(H,57,65)/t42?,43?,44-/m1/s1
• InChIKey: RPLLKMIJUMESLY-JLITXCKKSA-N
• XLogP: 8.20
• TPSA: 202.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.12
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate (CID 175285510) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

The InChIKey is RPLLKMIJUMESLY-JLITXCKKSA-N. The full InChI is InChI=1S/C55H63N3O13/c1-9-47(59)69-33-55(5,6)49(61)51(63)58-28-15-14-23-43(58)52(64)70-44(26-24-34-25-27-45(66-7)46(29-34)67-8)35-17-16-18-36(30-35)56-50(62)42(31-48(60)71-54(2,3)4)57-53(65)68-32-41-39-21-12-10-19-37(39)38-20-11-13-22-40(38)41/h9-13,16-22,25,27,29-30,41-44H,1,14-15,23-24,26,28,31-33H2,2-8H3,(H,56,62)(H,57,65)/t42?,43?,44-/m1/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate has a molecular weight of 974.12 g/mol, XLogP of 8.20, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]phenyl]propyl] 1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 175285510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).