5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide

C36H48I4N6O16 — CID 130346604

IUPAC5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide
SMILESCc1c(C(=O)NCC(O)CO)c(I)c(N(C=O)CC(O)C(O)CN(C=O)c2c(C)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c1C(=O)NCC(O)CO
InChIInChI=1S/C36H48I4N6O16/c1-15-23(33(59)41-3-17(53)9-47)28(38)32(29(39)24(15)34(60)42-4-18(54)10-48)46(14-52)8-22(58)21(57)7-45(13-51)31-16(2)25(35(61)43-5-19(55)11-49)27(37)26(30(31)40)36(62)44-6-20(56)12-50/h13-14,17-22,47-50,53-58H,3-12H2,1-2H3,(H,41,59)(H,42,60)(H,43,61)(H,44,62)
InChIKeyMVNZEUMKDDEFOE-UHFFFAOYSA-N
MW1328.42 g/mol
LogP-3.60
Rot. Bonds25

About 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide

5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide (PubChem CID 130346604) has the molecular formula C36H48I4N6O16 and a molecular weight of 1328.42 g/mol. Its IUPAC name is 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide
PubChem CID130346604
Molecular FormulaC36H48I4N6O16
Molecular Weight1328.42 g/mol
Exact Mass1327.93
IUPAC Name5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide
SMILESCc1c(C(=O)NCC(O)CO)c(I)c(N(C=O)CC(O)C(O)CN(C=O)c2c(C)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c1C(=O)NCC(O)CO
InChIInChI=1S/C36H48I4N6O16/c1-15-23(33(59)41-3-17(53)9-47)28(38)32(29(39)24(15)34(60)42-4-18(54)10-48)46(14-52)8-22(58)21(57)7-45(13-51)31-16(2)25(35(61)43-5-19(55)11-49)27(37)26(30(31)40)36(62)44-6-20(56)12-50/h13-14,17-22,47-50,53-58H,3-12H2,1-2H3,(H,41,59)(H,42,60)(H,43,61)(H,44,62)
InChIKeyMVNZEUMKDDEFOE-UHFFFAOYSA-N
XLogP-3.60
TPSA359.32 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.42
LogP ≤ 5-3.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide (CID 130346604) is 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide is Cc1c(C(=O)NCC(O)CO)c(I)c(N(C=O)CC(O)C(O)CN(C=O)c2c(C)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c1C(=O)NCC(O)CO.
What is the InChIKey of 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide?
The InChIKey is MVNZEUMKDDEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48I4N6O16/c1-15-23(33(59)41-3-17(53)9-47)28(38)32(29(39)24(15)34(60)42-4-18(54)10-48)46(14-52)8-22(58)21(57)7-45(13-51)31-16(2)25(35(61)43-5-19(55)11-49)27(37)26(30(31)40)36(62)44-6-20(56)12-50/h13-14,17-22,47-50,53-58H,3-12H2,1-2H3,(H,41,59)(H,42,60)(H,43,61)(H,44,62).
What are the key properties of 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide?
5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide has a molecular weight of 1328.42 g/mol, XLogP of -3.60, 25 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-N-formyl-2,4-diiodo-6-methylanilino]-2,3-dihydroxybutyl]-formylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-4,6-diiodo-2-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 130346604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).