tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid

C141H186N12O31S3 — CID 159786770

About tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid

tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid (PubChem CID 159786770) has the molecular formula C141H186N12O31S3 and a molecular weight of 2641.29 g/mol. Its IUPAC name is tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid.

Molecular Properties

• Compound Name: tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
• PubChem CID: 159786770
• Molecular Formula: C141H186N12O31S3
• Molecular Weight: 2641.29 g/mol
• Exact Mass: 2639.25
• IUPAC Name: tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCN)COCC2)c1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCNC(=O)CCC(=O)C3Cc4ccccc4C#Cc4ccccc43)COCC2)c1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCNC(=O)OC(C)(C)C)COCC2)c1.O=C(O)CCC(=O)C1Cc2ccccc2CCc2ccccc21.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C51H62N4O8S.C36H56N4O8S.C31H48N4O6S.C20H20O3.3CO2/c1-39-9-7-15-45(53-39)36-55-23-27-61-31-30-60-26-22-54(35-40-10-8-14-44(33-40)51(58)59-2)24-28-62-37-46(63-29-25-55)38-64-32-21-52-50(57)20-19-49(56)48-34-43-13-4-3-11-41(43)17-18-42-12-5-6-16-47(42)48;1-29-8-6-11-32(38-29)26-40-14-18-45-22-21-44-17-13-39(25-30-9-7-10-31(24-30)34(41)43-5)15-19-46-27-33(47-20-16-40)28-49-23-12-37-35(42)48-36(2,3)4;1-26-5-3-8-29(33-26)23-35-11-15-39-19-18-38-14-10-34(22-27-6-4-7-28(21-27)31(36)37-2)12-16-40-24-30(41-17-13-35)25-42-20-9-32;21-19(11-12-20(22)23)18-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)18;3*2-1-3/h3-16,33,46,48H,19-32,34-38H2,1-2H3,(H,52,57);6-11,24,33H,12-23,25-28H2,1-5H3,(H,37,42);3-8,21,30H,9-20,22-25,32H2,1-2H3;1-8,18H,9-13H2,(H,22,23);;;/t46-,48?;33-;30-;;;;/m000..../s1
• InChIKey: NIAXEPCJHFJPNI-LHXAAMQCSA-N
• XLogP: 14.47
• TPSA: 515.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 37
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2641.29
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

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 tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?

The IUPAC name of tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid (CID 159786770) is tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid.

What is the SMILES notation for tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?

The canonical SMILES for tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCN)COCC2)c1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCNC(=O)CCC(=O)C3Cc4ccccc4C#Cc4ccccc43)COCC2)c1.COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCNC(=O)OC(C)(C)C)COCC2)c1.O=C(O)CCC(=O)C1Cc2ccccc2CCc2ccccc21.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?

The InChIKey is NIAXEPCJHFJPNI-LHXAAMQCSA-N. The full InChI is InChI=1S/C51H62N4O8S.C36H56N4O8S.C31H48N4O6S.C20H20O3.3CO2/c1-39-9-7-15-45(53-39)36-55-23-27-61-31-30-60-26-22-54(35-40-10-8-14-44(33-40)51(58)59-2)24-28-62-37-46(63-29-25-55)38-64-32-21-52-50(57)20-19-49(56)48-34-43-13-4-3-11-41(43)17-18-42-12-5-6-16-47(42)48;1-29-8-6-11-32(38-29)26-40-14-18-45-22-21-44-17-13-39(25-30-9-7-10-31(24-30)34(41)43-5)15-19-46-27-33(47-20-16-40)28-49-23-12-37-35(42)48-36(2,3)4;1-26-5-3-8-29(33-26)23-35-11-15-39-19-18-38-14-10-34(22-27-6-4-7-28(21-27)31(36)37-2)12-16-40-24-30(41-17-13-35)25-42-20-9-32;21-19(11-12-20(22)23)18-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)18;3*2-1-3/h3-16,33,46,48H,19-32,34-38H2,1-2H3,(H,52,57);6-11,24,33H,12-23,25-28H2,1-5H3,(H,37,42);3-8,21,30H,9-20,22-25,32H2,1-2H3;1-8,18H,9-13H2,(H,22,23);;;/t46-,48?;33-;30-;;;;/m000..../s1.

What are the key properties of tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?

tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid has a molecular weight of 2641.29 g/mol, XLogP of 14.47, 37 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;methyl 3-[[(2S)-16-[(6-methyl-2-pyridinyl)methyl]-2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethylsulfanylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate;4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid is sourced from PubChem (CID 159786770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).