6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C156H210N16O40 — CID 158750886

About 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 158750886) has the molecular formula C156H210N16O40 and a molecular weight of 2949.47 g/mol. Its IUPAC name is 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 158750886
• Molecular Formula: C156H210N16O40
• Molecular Weight: 2949.47 g/mol
• Exact Mass: 2947.49
• IUPAC Name: 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)CCCOCCOCCNC(=O)OCC4[C@H]5CCC#CCC[C@@H]45)cc3)c3cccc(C)n3)CCOCCOCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)O)cc3)c3cccc(C)n3)CCOCCOCC2)n1.NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(NCCOCCOCCCC(=O)c1ccc(C(c2ccccn2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1)OCC1[C@H]2CCC#CCC[C@@H]12.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C52H71N5O11.C50H67N5O11.C34H44N4O8.C17H28N2O4.3CO2/c1-40-10-7-14-47(54-40)50(57-24-30-66-36-34-64-28-22-56(23-29-65-35-37-67-31-25-57)38-43-11-8-15-48(55-43)51(59)61-2)42-19-17-41(18-20-42)49(58)16-9-26-62-32-33-63-27-21-53-52(60)68-39-46-44-12-5-3-4-6-13-45(44)46;56-47(14-8-25-60-31-32-61-26-20-52-50(59)66-38-44-42-10-3-1-2-4-11-43(42)44)39-15-17-40(18-16-39)48(45-12-5-6-19-51-45)55-23-29-64-35-33-62-27-21-54(22-28-63-34-36-65-30-24-55)37-41-9-7-13-46(53-41)49(57)58;1-26-5-3-7-30(35-26)32(27-9-11-28(12-10-27)33(39)40)38-15-19-45-23-21-43-17-13-37(14-18-44-22-24-46-20-16-38)25-29-6-4-8-31(36-29)34(41)42-2;18-7-9-21-11-12-22-10-8-19-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16;3*2-1-3/h7-8,10-11,14-15,17-20,44-46,50H,5-6,9,12-13,16,21-39H2,1-2H3,(H,53,60);5-7,9,12-13,15-19,42-44,48H,3-4,8,10-11,14,20-38H2,(H,52,59)(H,57,58);3-12,32H,13-25H2,1-2H3,(H,39,40);14-16H,3-13,18H2,(H,19,20);;;/t44-,45+,46?,50?;42-,43+,44?,48?;;14-,15+,16?
• InChIKey: INLSMICHKVJDIO-IJXLWZTCSA-N
• XLogP: 13.65
• TPSA: 667.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 51
• Rotatable Bonds: 55
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2949.47
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	51

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 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 158750886) is 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)CCCOCCOCCNC(=O)OCC4[C@H]5CCC#CCC[C@@H]45)cc3)c3cccc(C)n3)CCOCCOCC2)n1.COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)O)cc3)c3cccc(C)n3)CCOCCOCC2)n1.NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(NCCOCCOCCCC(=O)c1ccc(C(c2ccccn2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1)OCC1[C@H]2CCC#CCC[C@@H]12.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is INLSMICHKVJDIO-IJXLWZTCSA-N. The full InChI is InChI=1S/C52H71N5O11.C50H67N5O11.C34H44N4O8.C17H28N2O4.3CO2/c1-40-10-7-14-47(54-40)50(57-24-30-66-36-34-64-28-22-56(23-29-65-35-37-67-31-25-57)38-43-11-8-15-48(55-43)51(59)61-2)42-19-17-41(18-20-42)49(58)16-9-26-62-32-33-63-27-21-53-52(60)68-39-46-44-12-5-3-4-6-13-45(44)46;56-47(14-8-25-60-31-32-61-26-20-52-50(59)66-38-44-42-10-3-1-2-4-11-43(42)44)39-15-17-40(18-16-39)48(45-12-5-6-19-51-45)55-23-29-64-35-33-62-27-21-54(22-28-63-34-36-65-30-24-55)37-41-9-7-13-46(53-41)49(57)58;1-26-5-3-7-30(35-26)32(27-9-11-28(12-10-27)33(39)40)38-15-19-45-23-21-43-17-13-37(14-18-44-22-24-46-20-16-38)25-29-6-4-8-31(36-29)34(41)42-2;18-7-9-21-11-12-22-10-8-19-17(20)23-13-16-14-5-3-1-2-4-6-15(14)16;3*2-1-3/h7-8,10-11,14-15,17-20,44-46,50H,5-6,9,12-13,16,21-39H2,1-2H3,(H,53,60);5-7,9,12-13,15-19,42-44,48H,3-4,8,10-11,14,20-38H2,(H,52,59)(H,57,58);3-12,32H,13-25H2,1-2H3,(H,39,40);14-16H,3-13,18H2,(H,19,20);;;/t44-,45+,46?,50?;42-,43+,44?,48?;;14-,15+,16?;;;.

What are the key properties of 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 2949.47 g/mol, XLogP of 13.65, 55 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tris(carbon dioxide);4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid;methyl 6-[[16-[[4-[4-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 158750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).