tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C54H88N2O14 — CID 123635497

About tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123635497) has the molecular formula C54H88N2O14 and a molecular weight of 989.30 g/mol. Its IUPAC name is tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 123635497
• Molecular Formula: C54H88N2O14
• Molecular Weight: 989.30 g/mol
• Exact Mass: 988.62
• IUPAC Name: tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCCCCOC1C(CC2CCC(CC3OC(=O)C(NC(=O)OC(C)(C)C)COCC(Cc4ccc(C)cc4)C3OCC(C)C)C2)COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC1C
• InChI: InChI=1S/C54H88N2O14/c1-15-16-17-24-64-45-36(5)66-48(58)43(56(50(60)69-53(9,10)11)51(61)70-54(12,13)14)33-63-30-40(45)27-38-22-23-39(25-38)28-44-46(65-29-34(2)3)41(26-37-20-18-35(4)19-21-37)31-62-32-42(47(57)67-44)55-49(59)68-52(6,7)8/h18-21,34,36,38-46H,15-17,22-33H2,1-14H3,(H,55,59)
• InChIKey: NJXUQZGBELTQPF-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 183.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.30
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123635497) is tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCCCOC1C(CC2CCC(CC3OC(=O)C(NC(=O)OC(C)(C)C)COCC(Cc4ccc(C)cc4)C3OCC(C)C)C2)COCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC1C.

What is the InChIKey of tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is NJXUQZGBELTQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2O14/c1-15-16-17-24-64-45-36(5)66-48(58)43(56(50(60)69-53(9,10)11)51(61)70-54(12,13)14)33-63-30-40(45)27-38-22-23-39(25-38)28-44-46(65-29-34(2)3)41(26-37-20-18-35(4)19-21-37)31-62-32-42(47(57)67-44)55-49(59)68-52(6,7)8/h18-21,34,36,38-46H,15-17,22-33H2,1-14H3,(H,55,59).

What are the key properties of tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 989.30 g/mol, XLogP of 9.92, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123635497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).