3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

C35H44I6N6O17 — CID 87574312

IUPAC3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
SMILESCC(O)C(N(NC(=O)CO)C(=O)c1c(I)cc(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)N(NC(=O)CO)C(=O)c1c(I)cc(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I
InChIInChI=1S/C35H44I6N6O17/c1-14(54)31(46(42-23(59)12-52)34(63)27-21(38)2-19(36)25(29(27)40)32(61)44(4-15(55)8-48)5-16(56)9-49)47(43-24(60)13-53)35(64)28-22(39)3-20(37)26(30(28)41)33(62)45(6-17(57)10-50)7-18(58)11-51/h2-3,14-18,31,48-58H,4-13H2,1H3,(H,42,59)(H,43,60)
InChIKeySYNNOYMUWZOXOY-UHFFFAOYSA-N
MW1582.19 g/mol
LogP-3.05
Rot. Bonds21

About 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide

3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (PubChem CID 87574312) has the molecular formula C35H44I6N6O17 and a molecular weight of 1582.19 g/mol. Its IUPAC name is 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
PubChem CID87574312
Molecular FormulaC35H44I6N6O17
Molecular Weight1582.19 g/mol
Exact Mass1581.70
IUPAC Name3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
SMILESCC(O)C(N(NC(=O)CO)C(=O)c1c(I)cc(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)N(NC(=O)CO)C(=O)c1c(I)cc(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I
InChIInChI=1S/C35H44I6N6O17/c1-14(54)31(46(42-23(59)12-52)34(63)27-21(38)2-19(36)25(29(27)40)32(61)44(4-15(55)8-48)5-16(56)9-49)47(43-24(60)13-53)35(64)28-22(39)3-20(37)26(30(28)41)33(62)45(6-17(57)10-50)7-18(58)11-51/h2-3,14-18,31,48-58H,4-13H2,1H3,(H,42,59)(H,43,60)
InChIKeySYNNOYMUWZOXOY-UHFFFAOYSA-N
XLogP-3.05
TPSA361.97 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.19
LogP ≤ 5-3.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide with MolForge

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Related Compounds

3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-methylamino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 59413937
N-(2,3-dihydroxypropyl)-2,4,6-triiodo-3-(2-methoxyacetyl)-N-methylbenzamide
CID 141409901
3-N-(2,3-dihydroxypropyl)-1-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59413918
3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 141232602
ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
CID 123591302
N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-5-(1-hydroxyethyl)-2,4,6-triiodo-N-methylbenzamide
CID 18429299
3-(1,2-dihydroxyethyl)-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide
CID 140980271
3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-[2-[[3-[2,3-dihydroxypropyl(methyl)carbamoyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]ethyl]amino]ethyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodo-3-N-methylbenzene-1,3-dicarboxamide
CID 161237278
3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
CID 89185880
3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
CID 12940863
1-N-(2,3-dihydroxypropyl)-3-N-[3-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]-2-hydroxypropyl]-5-[(2-hydroxyacetyl)amino]-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 42611024
N-(2,3-dihydroxypropyl)-N-[3-(2,3-dihydroxypropyl)-2,4,6-triiodophenyl]-2-hydroxyacetamide
CID 141472567

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide (CID 87574312) is 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is CC(O)C(N(NC(=O)CO)C(=O)c1c(I)cc(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I)N(NC(=O)CO)C(=O)c1c(I)cc(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I.
What is the InChIKey of 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
The InChIKey is SYNNOYMUWZOXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44I6N6O17/c1-14(54)31(46(42-23(59)12-52)34(63)27-21(38)2-19(36)25(29(27)40)32(61)44(4-15(55)8-48)5-16(56)9-49)47(43-24(60)13-53)35(64)28-22(39)3-20(37)26(30(28)41)33(62)45(6-17(57)10-50)7-18(58)11-51/h2-3,14-18,31,48-58H,4-13H2,1H3,(H,42,59)(H,43,60).
What are the key properties of 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide?
3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide has a molecular weight of 1582.19 g/mol, XLogP of -3.05, 21 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[3-[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodobenzoyl]-[(2-hydroxyacetyl)amino]amino]-2-hydroxypropyl]-[(2-hydroxyacetyl)amino]carbamoyl]-N,N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 87574312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).