[2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

C122H142N14O42 — CID 161153751

About [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 161153751) has the molecular formula C122H142N14O42 and a molecular weight of 2476.53 g/mol. Its IUPAC name is [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• PubChem CID: 161153751
• Molecular Formula: C122H142N14O42
• Molecular Weight: 2476.53 g/mol
• Exact Mass: 2474.94
• IUPAC Name: [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NC1c2ccccc2CC1OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)Nc1ccc(C(OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)(c2ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc2)c2ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc2)cc1.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)Nc1ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc1
• InChI: InChI=1S/C63H71N7O21.C31H37N3O11.C28H34N4O10/c1-13-47(71)83-33-59(9,34-84-48(72)14-2)67-55(79)64-44-27-21-41(22-28-44)63(91-58(82)70-62(12,39-89-53(77)19-7)40-90-54(78)20-8,42-23-29-45(30-24-42)65-56(80)68-60(10,35-85-49(73)15-3)36-86-50(74)16-4)43-25-31-46(32-26-43)66-57(81)69-61(11,37-87-51(75)17-5)38-88-52(76)18-6;1-7-23(35)41-16-30(5,17-42-24(36)8-2)33-28(39)32-27-21-14-12-11-13-20(21)15-22(27)45-29(40)34-31(6,18-43-25(37)9-3)19-44-26(38)10-4;1-7-21(33)39-15-27(5,16-40-22(34)8-2)31-25(37)29-19-11-13-20(14-12-19)30-26(38)32-28(6,17-41-23(35)9-3)18-42-24(36)10-4/h13-32H,1-8,33-40H2,9-12H3,(H,70,82)(H2,64,67,79)(H2,65,68,80)(H2,66,69,81);7-14,22,27H,1-4,15-19H2,5-6H3,(H,34,40)(H2,32,33,39);7-14H,1-4,15-18H2,5-6H3,(H2,29,31,37)(H2,30,32,38)
• InChIKey: UPAJXQUATABTNN-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 744.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 67
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.53
LogP ≤ 5	10.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The IUPAC name of [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 161153751) is [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate.

What is the SMILES notation for [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The canonical SMILES for [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NC1c2ccccc2CC1OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)Nc1ccc(C(OC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)(c2ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc2)c2ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc2)cc1.C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)Nc1ccc(NC(=O)NC(C)(COC(=O)C=C)COC(=O)C=C)cc1.

What is the InChIKey of [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

The InChIKey is UPAJXQUATABTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71N7O21.C31H37N3O11.C28H34N4O10/c1-13-47(71)83-33-59(9,34-84-48(72)14-2)67-55(79)64-44-27-21-41(22-28-44)63(91-58(82)70-62(12,39-89-53(77)19-7)40-90-54(78)20-8,42-23-29-45(30-24-42)65-56(80)68-60(10,35-85-49(73)15-3)36-86-50(74)16-4)43-25-31-46(32-26-43)66-57(81)69-61(11,37-87-51(75)17-5)38-88-52(76)18-6;1-7-23(35)41-16-30(5,17-42-24(36)8-2)33-28(39)32-27-21-14-12-11-13-20(21)15-22(27)45-29(40)34-31(6,18-43-25(37)9-3)19-44-26(38)10-4;1-7-21(33)39-15-27(5,16-40-22(34)8-2)31-25(37)29-19-11-13-20(14-12-19)30-26(38)32-28(6,17-41-23(35)9-3)18-42-24(36)10-4/h13-32H,1-8,33-40H2,9-12H3,(H,70,82)(H2,64,67,79)(H2,65,68,80)(H2,66,69,81);7-14,22,27H,1-4,15-19H2,5-6H3,(H,34,40)(H2,32,33,39);7-14H,1-4,15-18H2,5-6H3,(H2,29,31,37)(H2,30,32,38).

What are the key properties of [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate?

[2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 2476.53 g/mol, XLogP of 10.41, 67 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[bis[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]methyl]phenyl]carbamoylamino]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[4-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]phenyl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-methyl-2-[[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,3-dihydro-1H-inden-1-yl]carbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 161153751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).