[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate

C52H60ClN3O16 — CID 158635353

About [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate

[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate (PubChem CID 158635353) has the molecular formula C52H60ClN3O16 and a molecular weight of 1018.51 g/mol. Its IUPAC name is [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
• PubChem CID: 158635353
• Molecular Formula: C52H60ClN3O16
• Molecular Weight: 1018.51 g/mol
• Exact Mass: 1017.37
• IUPAC Name: [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
• SMILES: CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCCl.CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCOC(=O)c1cccnc1
• InChI: InChI=1S/C29H32N2O9.C23H28ClNO7/c1-6-29(22-12-8-7-9-13-22,31(2)28(34)40-19-39-26(32)20-11-10-14-30-17-20)18-38-27(33)21-15-23(35-3)25(37-5)24(16-21)36-4;1-6-23(17-10-8-7-9-11-17,25(2)22(27)32-15-24)14-31-21(26)16-12-18(28-3)20(30-5)19(13-16)29-4/h7-17H,6,18-19H2,1-5H3;7-13H,6,14-15H2,1-5H3/t29-;23-/m11/s1
• InChIKey: HZRZIXHDUUQBBZ-OKZYKEGESA-N
• XLogP: 8.89
• TPSA: 206.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.51
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

The IUPAC name of [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate (CID 158635353) is [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate.

What is the SMILES notation for [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

The canonical SMILES for [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate is CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCCl.CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCOC(=O)c1cccnc1.

What is the InChIKey of [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

The InChIKey is HZRZIXHDUUQBBZ-OKZYKEGESA-N. The full InChI is InChI=1S/C29H32N2O9.C23H28ClNO7/c1-6-29(22-12-8-7-9-13-22,31(2)28(34)40-19-39-26(32)20-11-10-14-30-17-20)18-38-27(33)21-15-23(35-3)25(37-5)24(16-21)36-4;1-6-23(17-10-8-7-9-11-17,25(2)22(27)32-15-24)14-31-21(26)16-12-18(28-3)20(30-5)19(13-16)29-4/h7-17H,6,18-19H2,1-5H3;7-13H,6,14-15H2,1-5H3/t29-;23-/m11/s1.

What are the key properties of [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate has a molecular weight of 1018.51 g/mol, XLogP of 8.89, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate is sourced from PubChem (CID 158635353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).