2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide

C17H22ClI2N3O8 — CID 171382110

About 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide

2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide (PubChem CID 171382110) has the molecular formula C17H22ClI2N3O8 and a molecular weight of 685.64 g/mol. Its IUPAC name is 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide
• PubChem CID: 171382110
• Molecular Formula: C17H22ClI2N3O8
• Molecular Weight: 685.64 g/mol
• Exact Mass: 684.92
• IUPAC Name: 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide
• SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(Cl)c(C(=O)NC(CO)CO)c1I
• InChI: InChI=1S/C17H22ClI2N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
• InChIKey: IGJCWJPLRFNTRN-LURJTMIESA-N
• XLogP: -0.97
• TPSA: 188.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.64
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide?

The IUPAC name of 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) is 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide is C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(Cl)c(C(=O)NC(CO)CO)c1I.

What is the InChIKey of 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide?

The InChIKey is IGJCWJPLRFNTRN-LURJTMIESA-N. The full InChI is InChI=1S/C17H22ClI2N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1.

What are the key properties of 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide?

2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide has a molecular weight of 685.64 g/mol, XLogP of -0.97, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 171382110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).