benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate

C46H71N7O11 — CID 138478738

About benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate

benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate (PubChem CID 138478738) has the molecular formula C46H71N7O11 and a molecular weight of 898.11 g/mol. Its IUPAC name is benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate
• PubChem CID: 138478738
• Molecular Formula: C46H71N7O11
• Molecular Weight: 898.11 g/mol
• Exact Mass: 897.52
• IUPAC Name: benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate
• SMILES: CCCCCC/C1=C(\C)C(=O)N(C)C(CC(C)C)C(=O)NC(C2CCCCC2)C(=O)NC(CNC(=O)OCc2ccccc2)C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)NCC(=O)O1
• InChI: InChI=1S/C46H71N7O11/c1-9-10-11-18-23-36-30(4)43(59)53(8)35(24-29(2)3)41(57)52-38(32-21-16-13-17-22-32)42(58)51-34(26-48-44(60)62-28-31-19-14-12-15-20-31)40(56)50-33(39(55)47-27-37(54)63-36)25-49-45(61)64-46(5,6)7/h12,14-15,19-20,29,32-35,38H,9-11,13,16-18,21-28H2,1-8H3,(H,47,55)(H,48,60)(H,49,61)(H,50,56)(H,51,58)(H,52,57)/b36-30-
• InChIKey: STSPFBPQCDOGMX-BBTNWVSFSA-N
• XLogP: 4.26
• TPSA: 239.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.11
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate (CID 138478738) is benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate is CCCCCC/C1=C(\C)C(=O)N(C)C(CC(C)C)C(=O)NC(C2CCCCC2)C(=O)NC(CNC(=O)OCc2ccccc2)C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)NCC(=O)O1.

What is the InChIKey of benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate?

The InChIKey is STSPFBPQCDOGMX-BBTNWVSFSA-N. The full InChI is InChI=1S/C46H71N7O11/c1-9-10-11-18-23-36-30(4)43(59)53(8)35(24-29(2)3)41(57)52-38(32-21-16-13-17-22-32)42(58)51-34(26-48-44(60)62-28-31-19-14-12-15-20-31)40(56)50-33(39(55)47-27-37(54)63-36)25-49-45(61)64-46(5,6)7/h12,14-15,19-20,29,32-35,38H,9-11,13,16-18,21-28H2,1-8H3,(H,47,55)(H,48,60)(H,49,61)(H,50,56)(H,51,58)(H,52,57)/b36-30-.

What are the key properties of benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate?

benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate has a molecular weight of 898.11 g/mol, XLogP of 4.26, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[(18Z)-12-cyclohexyl-19-hexyl-16,18-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-en-9-yl]methyl]carbamate is sourced from PubChem (CID 138478738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).