N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide

C18H26I3N3O8 — CID 163929518

IUPACN-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide
SMILESCOC(NC(CO)CO)c1c(I)c(NC(=O)[C@H](C)O)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C18H26I3N3O8/c1-7(29)16(30)24-15-13(20)10(17(31)22-8(3-25)4-26)12(19)11(14(15)21)18(32-2)23-9(5-27)6-28/h7-9,18,23,25-29H,3-6H2,1-2H3,(H,22,31)(H,24,30)/t7-,18?/m0/s1
InChIKeyRHMYZCALDMAPKH-QNUGLTPUSA-N
MW793.13 g/mol
LogP-0.51
Rot. Bonds12

About N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide

N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide (PubChem CID 163929518) has the molecular formula C18H26I3N3O8 and a molecular weight of 793.13 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide
PubChem CID163929518
Molecular FormulaC18H26I3N3O8
Molecular Weight793.13 g/mol
Exact Mass792.89
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide
SMILESCOC(NC(CO)CO)c1c(I)c(NC(=O)[C@H](C)O)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C18H26I3N3O8/c1-7(29)16(30)24-15-13(20)10(17(31)22-8(3-25)4-26)12(19)11(14(15)21)18(32-2)23-9(5-27)6-28/h7-9,18,23,25-29H,3-6H2,1-2H3,(H,22,31)(H,24,30)/t7-,18?/m0/s1
InChIKeyRHMYZCALDMAPKH-QNUGLTPUSA-N
XLogP-0.51
TPSA180.61 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.13
LogP ≤ 5-0.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 146606065
2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide
CID 171382110
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
CID 118517212
(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
CID 118352769
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide;1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 134585009
3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 91017091
2-[[3-carbamoyl-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]-3-hydroxypropanoic acid
CID 139598286
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
N-(2,3-dihydroxypropyl)-3-(hydroxymethyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzamide
CID 18429321
3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
CID 57007599
4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
CID 162345328
3-N-(1,2-dihydroxypropan-2-yl)-1-N-[2-[2-[2-[2-[[3-(1,2-dihydroxypropan-2-ylcarbamoyl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-hydroxypropanoylamino)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 88797238

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide (CID 163929518) is N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide is COC(NC(CO)CO)c1c(I)c(NC(=O)[C@H](C)O)c(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide?
The InChIKey is RHMYZCALDMAPKH-QNUGLTPUSA-N. The full InChI is InChI=1S/C18H26I3N3O8/c1-7(29)16(30)24-15-13(20)10(17(31)22-8(3-25)4-26)12(19)11(14(15)21)18(32-2)23-9(5-27)6-28/h7-9,18,23,25-29H,3-6H2,1-2H3,(H,22,31)(H,24,30)/t7-,18?/m0/s1.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide?
N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide has a molecular weight of 793.13 g/mol, XLogP of -0.51, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide is sourced from PubChem (CID 163929518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).