benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate

C61H70N4O13 — CID 159099423

About benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate

benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 159099423) has the molecular formula C61H70N4O13 and a molecular weight of 1067.25 g/mol. Its IUPAC name is benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 159099423
• Molecular Formula: C61H70N4O13
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1066.49
• IUPAC Name: benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate
• SMILES: C=CCOC(=O)c1cc(NC(=O)C2CCCC2NC(=O)OC(C)(C)C)cc(C(=O)OCc2ccccc2)c1.CC(C)(C)OC(=O)NC1CCCC1C(=O)Nc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C32H36N2O6.C29H34N2O7/c1-32(2,3)40-31(37)34-28-16-10-15-27(28)29(35)33-25-17-24(30(36)39-21-23-13-8-5-9-14-23)18-26(19-25)38-20-22-11-6-4-7-12-22;1-5-14-36-26(33)20-15-21(27(34)37-18-19-10-7-6-8-11-19)17-22(16-20)30-25(32)23-12-9-13-24(23)31-28(35)38-29(2,3)4/h4-9,11-14,17-19,27-28H,10,15-16,20-21H2,1-3H3,(H,33,35)(H,34,37);5-8,10-11,15-17,23-24H,1,9,12-14,18H2,2-4H3,(H,30,32)(H,31,35)
• InChIKey: KDBYZAKJMVOZQA-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 222.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate (CID 159099423) is benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate is C=CCOC(=O)c1cc(NC(=O)C2CCCC2NC(=O)OC(C)(C)C)cc(C(=O)OCc2ccccc2)c1.CC(C)(C)OC(=O)NC1CCCC1C(=O)Nc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is KDBYZAKJMVOZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6.C29H34N2O7/c1-32(2,3)40-31(37)34-28-16-10-15-27(28)29(35)33-25-17-24(30(36)39-21-23-13-8-5-9-14-23)18-26(19-25)38-20-22-11-6-4-7-12-22;1-5-14-36-26(33)20-15-21(27(34)37-18-19-10-7-6-8-11-19)17-22(16-20)30-25(32)23-12-9-13-24(23)31-28(35)38-29(2,3)4/h4-9,11-14,17-19,27-28H,10,15-16,20-21H2,1-3H3,(H,33,35)(H,34,37);5-8,10-11,15-17,23-24H,1,9,12-14,18H2,2-4H3,(H,30,32)(H,31,35).

What are the key properties of benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate?

benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 1067.25 g/mol, XLogP of 11.27, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]-5-phenylmethoxybenzoate;3-O-benzyl 1-O-prop-2-enyl 5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 159099423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).