4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide

C104H110I18N18O36 — CID 158781293

About 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide

4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide (PubChem CID 158781293) has the molecular formula C104H110I18N18O36 and a molecular weight of 4472.39 g/mol. Its IUPAC name is 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide.

Molecular Properties

• Compound Name: 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide
• PubChem CID: 158781293
• Molecular Formula: C104H110I18N18O36
• Molecular Weight: 4472.39 g/mol
• Exact Mass: 4471.01
• IUPAC Name: 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide
• SMILES: C=CCNC(=O)c1c(I)c(NC(=O)/C=C/C(/C=C/C(=O)Nc2c(I)c(C(=O)NCC=C)c(I)c(C(=O)NCC=C)c2I)/C=C/C(=O)Nc2c(I)c(C(=O)NCC=C)c(I)c(C(=O)NCC=C)c2I)c(I)c(C(=O)NCC=C)c1I.O=C(NCC(O)CO)c1c(I)c(NC(=O)C(O)C(O)C(C(O)C(O)C(=O)Nc2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(O)C(O)C(=O)Nc2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(=O)NCC(O)CO)c1I
• InChI: InChI=1S/C52H64I9N9O27.C52H46I9N9O9/c53-26-19(44(89)62-1-13(77)7-71)29(56)35(30(57)20(26)45(90)63-2-14(78)8-72)68-50(95)41(86)38(83)25(39(84)42(87)51(96)69-36-31(58)21(46(91)64-3-15(79)9-73)27(54)22(32(36)59)47(92)65-4-16(80)10-74)40(85)43(88)52(97)70-37-33(60)23(48(93)66-5-17(81)11-75)28(55)24(34(37)61)49(94)67-6-18(82)12-76;1-7-19-62-47(74)29-35(53)30(48(75)63-20-8-2)39(57)44(38(29)56)68-26(71)16-13-25(14-17-27(72)69-45-40(58)31(49(76)64-21-9-3)36(54)32(41(45)59)50(77)65-22-10-4)15-18-28(73)70-46-42(60)33(51(78)66-23-11-5)37(55)34(43(46)61)52(79)67-24-12-6/h13-18,25,38-43,71-88H,1-12H2,(H,62,89)(H,63,90)(H,64,91)(H,65,92)(H,66,93)(H,67,94)(H,68,95)(H,69,96)(H,70,97);7-18,25H,1-6,19-24H2,(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,71)(H,69,72)(H,70,73)/b;16-13+,17-14+,18-15+
• InChIKey: IRCNHVCAVJJPEL-XOTLOMEKSA-N
• XLogP: 3.75
• TPSA: 887.94 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 36
• Rotatable Bonds: 63
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4472.39
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide?

The IUPAC name of 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide (CID 158781293) is 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide.

What is the SMILES notation for 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide?

The canonical SMILES for 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide is C=CCNC(=O)c1c(I)c(NC(=O)/C=C/C(/C=C/C(=O)Nc2c(I)c(C(=O)NCC=C)c(I)c(C(=O)NCC=C)c2I)/C=C/C(=O)Nc2c(I)c(C(=O)NCC=C)c(I)c(C(=O)NCC=C)c2I)c(I)c(C(=O)NCC=C)c1I.O=C(NCC(O)CO)c1c(I)c(NC(=O)C(O)C(O)C(C(O)C(O)C(=O)Nc2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(O)C(O)C(=O)Nc2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c(C(=O)NCC(O)CO)c1I.

What is the InChIKey of 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide?

The InChIKey is IRCNHVCAVJJPEL-XOTLOMEKSA-N. The full InChI is InChI=1S/C52H64I9N9O27.C52H46I9N9O9/c53-26-19(44(89)62-1-13(77)7-71)29(56)35(30(57)20(26)45(90)63-2-14(78)8-72)68-50(95)41(86)38(83)25(39(84)42(87)51(96)69-36-31(58)21(46(91)64-3-15(79)9-73)27(54)22(32(36)59)47(92)65-4-16(80)10-74)40(85)43(88)52(97)70-37-33(60)23(48(93)66-5-17(81)11-75)28(55)24(34(37)61)49(94)67-6-18(82)12-76;1-7-19-62-47(74)29-35(53)30(48(75)63-20-8-2)39(57)44(38(29)56)68-26(71)16-13-25(14-17-27(72)69-45-40(58)31(49(76)64-21-9-3)36(54)32(41(45)59)50(77)65-22-10-4)15-18-28(73)70-46-42(60)33(51(78)66-23-11-5)37(55)34(43(46)61)52(79)67-24-12-6/h13-18,25,38-43,71-88H,1-12H2,(H,62,89)(H,63,90)(H,64,91)(H,65,92)(H,66,93)(H,67,94)(H,68,95)(H,69,96)(H,70,97);7-18,25H,1-6,19-24H2,(H,62,74)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,71)(H,69,72)(H,70,73)/b;16-13+,17-14+,18-15+.

What are the key properties of 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide?

4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide has a molecular weight of 4472.39 g/mol, XLogP of 3.75, 63 rotatable bonds, 36 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-1,2-dihydroxy-3-oxopropyl]-N,N'-bis[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodophenyl]-2,3,5,6-tetrahydroxyheptanediamide;(2E,5E)-4-[(E)-3-oxo-3-[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)anilino]prop-1-enyl]-N,N'-bis[2,4,6-triiodo-3,5-bis(prop-2-enylcarbamoyl)phenyl]hepta-2,5-dienediamide is sourced from PubChem (CID 158781293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).