methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C35H49N3O8S — CID 20752668

About methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 20752668) has the molecular formula C35H49N3O8S and a molecular weight of 671.86 g/mol. Its IUPAC name is methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 20752668
• Molecular Formula: C35H49N3O8S
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.32
• IUPAC Name: methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CC(N(CCCOCc2ccccc2)S(=O)(=O)c2ccccc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C35H49N3O8S/c1-35(2,3)46-34(41)36-31(27-17-10-6-11-18-27)32(39)37-24-28(23-30(37)33(40)44-4)38(47(42,43)29-19-12-7-13-20-29)21-14-22-45-25-26-15-8-5-9-16-26/h5,7-9,12-13,15-16,19-20,27-28,30-31H,6,10-11,14,17-18,21-25H2,1-4H3,(H,36,41)
• InChIKey: NNUOOQUSWAPFCE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 20752668) is methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(N(CCCOCc2ccccc2)S(=O)(=O)c2ccccc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1.

What is the InChIKey of methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

The InChIKey is NNUOOQUSWAPFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O8S/c1-35(2,3)46-34(41)36-31(27-17-10-6-11-18-27)32(39)37-24-28(23-30(37)33(40)44-4)38(47(42,43)29-19-12-7-13-20-29)21-14-22-45-25-26-15-8-5-9-16-26/h5,7-9,12-13,15-16,19-20,27-28,30-31H,6,10-11,14,17-18,21-25H2,1-4H3,(H,36,41).

What are the key properties of methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?

methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 671.86 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[benzenesulfonyl(3-phenylmethoxypropyl)amino]-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).