[3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate

C33H40I6N6O17 — CID 87470275

IUPAC[3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate
SMILESO=C(Nc1c(I)c(C(=O)N(O)CCCO)c(I)c(C(=O)N(O)CCCO)c1I)OCC(O)COC(=O)N(I)c1cc(C(=O)N(O)CCCO)c(I)c(C(=O)N(O)CCCO)c1I
InChIInChI=1S/C33H40I6N6O17/c34-22-17(28(51)41(57)5-1-9-46)13-18(23(35)19(22)29(52)42(58)6-2-10-47)45(39)33(56)62-15-16(50)14-61-32(55)40-27-25(37)20(30(53)43(59)7-3-11-48)24(36)21(26(27)38)31(54)44(60)8-4-12-49/h13,16,46-50,57-60H,1-12,14-15H2,(H,40,55)
InChIKeyVCQARWUTYVIZKK-UHFFFAOYSA-N
MW1554.13 g/mol
LogP3.47
Rot. Bonds22

About [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate

[3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate (PubChem CID 87470275) has the molecular formula C33H40I6N6O17 and a molecular weight of 1554.13 g/mol. Its IUPAC name is [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate.

Molecular Properties

Compound Name[3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate
PubChem CID87470275
Molecular FormulaC33H40I6N6O17
Molecular Weight1554.13 g/mol
Exact Mass1553.67
IUPAC Name[3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate
SMILESO=C(Nc1c(I)c(C(=O)N(O)CCCO)c(I)c(C(=O)N(O)CCCO)c1I)OCC(O)COC(=O)N(I)c1cc(C(=O)N(O)CCCO)c(I)c(C(=O)N(O)CCCO)c1I
InChIInChI=1S/C33H40I6N6O17/c34-22-17(28(51)41(57)5-1-9-46)13-18(23(35)19(22)29(52)42(58)6-2-10-47)45(39)33(56)62-15-16(50)14-61-32(55)40-27-25(37)20(30(53)43(59)7-3-11-48)24(36)21(26(27)38)31(54)44(60)8-4-12-49/h13,16,46-50,57-60H,1-12,14-15H2,(H,40,55)
InChIKeyVCQARWUTYVIZKK-UHFFFAOYSA-N
XLogP3.47
TPSA331.18 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.13
LogP ≤ 53.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate?
The IUPAC name of [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate (CID 87470275) is [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate.
What is the SMILES notation for [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate?
The canonical SMILES for [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate is O=C(Nc1c(I)c(C(=O)N(O)CCCO)c(I)c(C(=O)N(O)CCCO)c1I)OCC(O)COC(=O)N(I)c1cc(C(=O)N(O)CCCO)c(I)c(C(=O)N(O)CCCO)c1I.
What is the InChIKey of [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate?
The InChIKey is VCQARWUTYVIZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40I6N6O17/c34-22-17(28(51)41(57)5-1-9-46)13-18(23(35)19(22)29(52)42(58)6-2-10-47)45(39)33(56)62-15-16(50)14-61-32(55)40-27-25(37)20(30(53)43(59)7-3-11-48)24(36)21(26(27)38)31(54)44(60)8-4-12-49/h13,16,46-50,57-60H,1-12,14-15H2,(H,40,55).
What are the key properties of [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate?
[3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate has a molecular weight of 1554.13 g/mol, XLogP of 3.47, 22 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis[hydroxy(3-hydroxypropyl)carbamoyl]-2,4-diiodophenyl]-N-iodocarbamate is sourced from PubChem (CID 87470275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).