methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C46H67N5O10S — CID 167062245

About methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 167062245) has the molecular formula C46H67N5O10S and a molecular weight of 882.13 g/mol. Its IUPAC name is methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 167062245
• Molecular Formula: C46H67N5O10S
• Molecular Weight: 882.13 g/mol
• Exact Mass: 881.46
• IUPAC Name: methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@@](C)(CSCCCCCNC(=O)OCC3[C@H]4CCC#CCC[C@@H]34)COCC2)n1
• InChI: InChI=1S/C46H67N5O10S/c1-46(35-62-30-10-6-9-19-47-45(54)60-33-40-38-15-7-4-5-8-16-39(38)40)34-59-26-22-50(31-36-13-11-17-41(48-36)43(52)55-2)20-24-57-28-29-58-25-21-51(23-27-61-46)32-37-14-12-18-42(49-37)44(53)56-3/h11-14,17-18,38-40H,6-10,15-16,19-35H2,1-3H3,(H,47,54)/t38-,39+,40?,46-/m1/s1
• InChIKey: IFCWBCVWKCRUBR-HOUQTANHSA-N
• XLogP: 5.26
• TPSA: 160.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.13
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 167062245) is methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C(=O)OC)n3)CCO[C@@](C)(CSCCCCCNC(=O)OCC3[C@H]4CCC#CCC[C@@H]34)COCC2)n1.

What is the InChIKey of methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is IFCWBCVWKCRUBR-HOUQTANHSA-N. The full InChI is InChI=1S/C46H67N5O10S/c1-46(35-62-30-10-6-9-19-47-45(54)60-33-40-38-15-7-4-5-8-16-39(38)40)34-59-26-22-50(31-36-13-11-17-41(48-36)43(52)55-2)20-24-57-28-29-58-25-21-51(23-27-61-46)32-37-14-12-18-42(49-37)44(53)56-3/h11-14,17-18,38-40H,6-10,15-16,19-35H2,1-3H3,(H,47,54)/t38-,39+,40?,46-/m1/s1.

What are the key properties of methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 882.13 g/mol, XLogP of 5.26, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2R)-2-[5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 167062245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).