3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

C46H50I9N9O21 — CID 25060711

About 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide

3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25060711) has the molecular formula C46H50I9N9O21 and a molecular weight of 2207.08 g/mol. Its IUPAC name is 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 25060711
• Molecular Formula: C46H50I9N9O21
• Molecular Weight: 2207.08 g/mol
• Exact Mass: 2206.45
• IUPAC Name: 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(CO)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NC[C@@H]2C(O)C(O)[C@@H](O)[C@H](CNC(=O)c3c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c3I)N2C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C46H50I9N9O21/c47-26-20(41(80)56-1-12(71)6-65)29(50)35(61-17(74)9-68)31(52)22(26)44(83)59-4-15-38(77)40(79)39(78)16(5-60-45(84)23-27(48)21(42(81)57-2-13(72)7-66)30(51)36(32(23)53)62-18(75)10-69)64(15)46(85)25-28(49)24(43(82)58-3-14(73)8-67)33(54)37(34(25)55)63-19(76)11-70/h12-16,38-40,65-73,77-79H,1-11H2,(H,56,80)(H,57,81)(H,58,82)(H,59,83)(H,60,84)(H,61,74)(H,62,75)(H,63,76)/t12?,13?,14?,15-,16+,38-,39?,40?/m0/s1
• InChIKey: WOLWPEXPYPAMRG-KPZYNKLMSA-N
• XLogP: -2.69
• TPSA: 495.87 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.08
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25060711) is 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(CO)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NC[C@@H]2C(O)C(O)[C@@H](O)[C@H](CNC(=O)c3c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c3I)N2C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

What is the InChIKey of 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

The InChIKey is WOLWPEXPYPAMRG-KPZYNKLMSA-N. The full InChI is InChI=1S/C46H50I9N9O21/c47-26-20(41(80)56-1-12(71)6-65)29(50)35(61-17(74)9-68)31(52)22(26)44(83)59-4-15-38(77)40(79)39(78)16(5-60-45(84)23-27(48)21(42(81)57-2-13(72)7-66)30(51)36(32(23)53)62-18(75)10-69)64(15)46(85)25-28(49)24(43(82)58-3-14(73)8-67)33(54)37(34(25)55)63-19(76)11-70/h12-16,38-40,65-73,77-79H,1-11H2,(H,56,80)(H,57,81)(H,58,82)(H,59,83)(H,60,84)(H,61,74)(H,62,75)(H,63,76)/t12?,13?,14?,15-,16+,38-,39?,40?/m0/s1.

What are the key properties of 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide?

3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 2207.08 g/mol, XLogP of -2.69, 25 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,3-dihydroxypropyl)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25060711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).