1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide

C32H38I6N6O14 — CID 87693329

IUPAC1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESCN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCCNC(=O)c2c(I)c(C[C@@H](O)CO)c(I)c(C(=O)NCNC(=O)C(O)CO)c2I)c1I
InChIInChI=1S/C32H38I6N6O14/c1-44(5-12(50)7-46)32(58)19-23(36)18(24(37)26(25(19)38)43-28(54)15(52)9-48)30(56)40-3-2-39-29(55)16-20(33)13(4-11(49)6-45)21(34)17(22(16)35)31(57)42-10-41-27(53)14(51)8-47/h11-12,14-15,45-52H,2-10H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,57)(H,43,54)/t11-,12?,14?,15?/m1/s1
InChIKeyHCPVWSVRBAERSV-VSROEWIGSA-N
MW1492.11 g/mol
LogP-1.76
Rot. Bonds20

About 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide

1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 87693329) has the molecular formula C32H38I6N6O14 and a molecular weight of 1492.11 g/mol. Its IUPAC name is 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
PubChem CID87693329
Molecular FormulaC32H38I6N6O14
Molecular Weight1492.11 g/mol
Exact Mass1491.67
IUPAC Name1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILESCN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCCNC(=O)c2c(I)c(C[C@@H](O)CO)c(I)c(C(=O)NCNC(=O)C(O)CO)c2I)c1I
InChIInChI=1S/C32H38I6N6O14/c1-44(5-12(50)7-46)32(58)19-23(36)18(24(37)26(25(19)38)43-28(54)15(52)9-48)30(56)40-3-2-39-29(55)16-20(33)13(4-11(49)6-45)21(34)17(22(16)35)31(57)42-10-41-27(53)14(51)8-47/h11-12,14-15,45-52H,2-10H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,57)(H,43,54)/t11-,12?,14?,15?/m1/s1
InChIKeyHCPVWSVRBAERSV-VSROEWIGSA-N
XLogP-1.76
TPSA327.65 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.11
LogP ≤ 5-1.76
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 87693329) is 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide is CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCCNC(=O)c2c(I)c(C[C@@H](O)CO)c(I)c(C(=O)NCNC(=O)C(O)CO)c2I)c1I.
What is the InChIKey of 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide?
The InChIKey is HCPVWSVRBAERSV-VSROEWIGSA-N. The full InChI is InChI=1S/C32H38I6N6O14/c1-44(5-12(50)7-46)32(58)19-23(36)18(24(37)26(25(19)38)43-28(54)15(52)9-48)30(56)40-3-2-39-29(55)16-20(33)13(4-11(49)6-45)21(34)17(22(16)35)31(57)42-10-41-27(53)14(51)8-47/h11-12,14-15,45-52H,2-10H2,1H3,(H,39,55)(H,40,56)(H,41,53)(H,42,57)(H,43,54)/t11-,12?,14?,15?/m1/s1.
What are the key properties of 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide?
1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 1492.11 g/mol, XLogP of -1.76, 20 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 87693329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).