4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane

C125H168Cl4Mn2N14O30S2 — CID 162272101

About 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane

4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane (PubChem CID 162272101) has the molecular formula C125H168Cl4Mn2N14O30S2 and a molecular weight of 2662.61 g/mol. Its IUPAC name is 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane.

Molecular Properties

• Compound Name: 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane
• PubChem CID: 162272101
• Molecular Formula: C125H168Cl4Mn2N14O30S2
• Molecular Weight: 2662.61 g/mol
• Exact Mass: 2658.90
• IUPAC Name: 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane
• SMILES: C.COCC(CCC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2)OC(=O)c1ccc(C(=O)OC(CCC(=O)NCCSc2cc3nc(c2)CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NC3)COC(=O)c2ccc(C(C)=O)cc2)cc1.COCC(CCC(=O)O)OC(=O)c1ccc(C(=O)OC(CCC(=O)O)COC(=O)c2ccc(C(C)=O)cc2)cc1.COCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(C)=O)cc2)cc1.Cl[Mn]Cl.Cl[Mn]Cl.N.N
• InChI: InChI=1S/C74H106N12O10S2.C28H30O12.C22H22O8.CH4.4ClH.2Mn.2H3N/c1-49(87)50-19-21-51(22-20-50)72(90)94-48-59(28-30-71(89)80-36-38-98-61-41-56-45-83-68-17-9-5-13-64(68)77-33-34-78-65-14-6-10-18-69(65)84-46-57(42-61)86-56)96-74(92)53-25-23-52(24-26-53)73(91)95-58(47-93-2)27-29-70(88)79-35-37-97-60-39-54-43-81-66-15-7-3-11-62(66)75-31-32-76-63-12-4-8-16-67(63)82-44-55(40-60)85-54;1-17(29)18-3-5-19(6-4-18)26(34)38-16-23(12-14-25(32)33)40-28(36)21-9-7-20(8-10-21)27(35)39-22(15-37-2)11-13-24(30)31;1-15(23)16-3-5-17(6-4-16)21(25)29-13-14-30-22(26)19-9-7-18(8-10-19)20(24)28-12-11-27-2;;;;;;;;;/h19-26,39-42,58-59,62-69,75-78,81-84H,3-18,27-38,43-48H2,1-2H3,(H,79,88)(H,80,89);3-10,22-23H,11-16H2,1-2H3,(H,30,31)(H,32,33);3-10H,11-14H2,1-2H3;1H4;4*1H;;;2*1H3/q;;;;;;;;2*+2;;/p-4/t58?,59?,62-,63-,64-,65-,66-,67-,68-,69-;;;;;;;;;;;/m1.........../s1
• InChIKey: QTZHBCGQCYCPBT-UCFDUDNBSA-J
• XLogP: 17.19
• TPSA: 640.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 50
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2662.61
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane?

The IUPAC name of 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane (CID 162272101) is 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane.

What is the SMILES notation for 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane?

The canonical SMILES for 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane is C.COCC(CCC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2)OC(=O)c1ccc(C(=O)OC(CCC(=O)NCCSc2cc3nc(c2)CN[C@@H]2CCCC[C@H]2NCCN[C@@H]2CCCC[C@H]2NC3)COC(=O)c2ccc(C(C)=O)cc2)cc1.COCC(CCC(=O)O)OC(=O)c1ccc(C(=O)OC(CCC(=O)O)COC(=O)c2ccc(C(C)=O)cc2)cc1.COCCOC(=O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(C)=O)cc2)cc1.Cl[Mn]Cl.Cl[Mn]Cl.N.N.

What is the InChIKey of 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane?

The InChIKey is QTZHBCGQCYCPBT-UCFDUDNBSA-J. The full InChI is InChI=1S/C74H106N12O10S2.C28H30O12.C22H22O8.CH4.4ClH.2Mn.2H3N/c1-49(87)50-19-21-51(22-20-50)72(90)94-48-59(28-30-71(89)80-36-38-98-61-41-56-45-83-68-17-9-5-13-64(68)77-33-34-78-65-14-6-10-18-69(65)84-46-57(42-61)86-56)96-74(92)53-25-23-52(24-26-53)73(91)95-58(47-93-2)27-29-70(88)79-35-37-97-60-39-54-43-81-66-15-7-3-11-62(66)75-31-32-76-63-12-4-8-16-67(63)82-44-55(40-60)85-54;1-17(29)18-3-5-19(6-4-18)26(34)38-16-23(12-14-25(32)33)40-28(36)21-9-7-20(8-10-21)27(35)39-22(15-37-2)11-13-24(30)31;1-15(23)16-3-5-17(6-4-16)21(25)29-13-14-30-22(26)19-9-7-18(8-10-19)20(24)28-12-11-27-2;;;;;;;;;/h19-26,39-42,58-59,62-69,75-78,81-84H,3-18,27-38,43-48H2,1-2H3,(H,79,88)(H,80,89);3-10,22-23H,11-16H2,1-2H3,(H,30,31)(H,32,33);3-10H,11-14H2,1-2H3;1H4;4*1H;;;2*1H3/q;;;;;;;;2*+2;;/p-4/t58?,59?,62-,63-,64-,65-,66-,67-,68-,69-;;;;;;;;;;;/m1.........../s1.

What are the key properties of 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane?

4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane has a molecular weight of 2662.61 g/mol, XLogP of 17.19, 50 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(4-acetylbenzoyl)oxy-4-carboxybutan-2-yl]oxycarbonylbenzoyl]oxy-5-methoxypentanoic acid;4-O-[2-(4-acetylbenzoyl)oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;4-O-[1-(4-acetylbenzoyl)oxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] 1-O-[1-methoxy-5-oxo-5-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethylamino]pentan-2-yl] benzene-1,4-dicarboxylate;azane;bis(dichloromanganese);methane is sourced from PubChem (CID 162272101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).