tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate

C36H53ClN4O7 — CID 66624685

About tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 66624685) has the molecular formula C36H53ClN4O7 and a molecular weight of 689.29 g/mol. Its IUPAC name is tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate
• PubChem CID: 66624685
• Molecular Formula: C36H53ClN4O7
• Molecular Weight: 689.29 g/mol
• Exact Mass: 688.36
• IUPAC Name: tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(CC2CN(C(=O)OC(C)(C)C)CC2OCCNC(Cl)Cc2ccccc2)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C36H53ClN4O7/c1-24-18-27(39-30(19-24)41(32(43)47-35(5,6)7)33(44)48-36(8,9)10)21-26-22-40(31(42)46-34(2,3)4)23-28(26)45-17-16-38-29(37)20-25-14-12-11-13-15-25/h11-15,18-19,26,28-29,38H,16-17,20-23H2,1-10H3
• InChIKey: QNMWSKZKCDGLNS-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.29
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate (CID 66624685) is tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate is Cc1cc(CC2CN(C(=O)OC(C)(C)C)CC2OCCNC(Cl)Cc2ccccc2)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate?

The InChIKey is QNMWSKZKCDGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53ClN4O7/c1-24-18-27(39-30(19-24)41(32(43)47-35(5,6)7)33(44)48-36(8,9)10)21-26-22-40(31(42)46-34(2,3)4)23-28(26)45-17-16-38-29(37)20-25-14-12-11-13-15-25/h11-15,18-19,26,28-29,38H,16-17,20-23H2,1-10H3.

What are the key properties of tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate?

tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 689.29 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-2-pyridinyl]methyl]-4-[2-[(1-chloro-2-phenylethyl)amino]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66624685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).