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

C45H65N5O10S — CID 164765925

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

methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 164765925) has the molecular formula C45H65N5O10S and a molecular weight of 868.11 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 164765925
• Molecular Formula: C45H65N5O10S
• Molecular Weight: 868.11 g/mol
• Exact Mass: 867.45
• IUPAC Name: methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)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@H](CSCCCCCNC(=O)OCC3[C@H]4CCC#CCC[C@@H]34)COCC2)n1
• InChI: InChI=1S/C45H65N5O10S/c1-54-43(51)41-16-10-12-35(47-41)30-49-19-23-56-27-28-57-24-20-50(31-36-13-11-17-42(48-36)44(52)55-2)22-26-59-37(32-58-25-21-49)34-61-29-9-5-8-18-46-45(53)60-33-40-38-14-6-3-4-7-15-39(38)40/h10-13,16-17,37-40H,5-9,14-15,18-34H2,1-2H3,(H,46,53)/t37-,38-,39+,40?/m0/s1
• InChIKey: FNCSTWYYTJKHPX-JJZFGKISSA-N
• XLogP: 4.87
• TPSA: 160.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.11
LogP ≤ 5	4.87
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-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 164765925) is methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)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@H](CSCCCCCNC(=O)OCC3[C@H]4CCC#CCC[C@@H]34)COCC2)n1.

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

The InChIKey is FNCSTWYYTJKHPX-JJZFGKISSA-N. The full InChI is InChI=1S/C45H65N5O10S/c1-54-43(51)41-16-10-12-35(47-41)30-49-19-23-56-27-28-57-24-20-50(31-36-13-11-17-42(48-36)44(52)55-2)22-26-59-37(32-58-25-21-49)34-61-29-9-5-8-18-46-45(53)60-33-40-38-14-6-3-4-7-15-39(38)40/h10-13,16-17,37-40H,5-9,14-15,18-34H2,1-2H3,(H,46,53)/t37-,38-,39+,40?/m0/s1.

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

methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 868.11 g/mol, XLogP of 4.87, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-2-[5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentylsulfanylmethyl]-16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 164765925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).