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

C49H56I9N9O24 — CID 25060960

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

5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 25060960) has the molecular formula C49H56I9N9O24 and a molecular weight of 2297.16 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 25060960
• Molecular Formula: C49H56I9N9O24
• Molecular Weight: 2297.16 g/mol
• Exact Mass: 2296.48
• IUPAC Name: 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• SMILES: O=C(NCC(O)CO)c1c(I)c(NC(=O)C(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)C(O)CO)c(I)c(C(=O)NCC(O)CO)c3I)N2C(=O)c2c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I
• InChI: InChI=1S/C49H56I9N9O24/c50-26-20(44(86)59-1-12(74)6-68)29(53)35(64-41(83)17(77)9-71)31(55)22(26)47(89)62-4-15-38(80)40(82)39(81)16(5-63-48(90)23-27(51)21(45(87)60-2-13(75)7-69)30(54)36(32(23)56)65-42(84)18(78)10-72)67(15)49(91)25-28(52)24(46(88)61-3-14(76)8-70)33(57)37(34(25)58)66-43(85)19(79)11-73/h12-19,38-40,68-82H,1-11H2,(H,59,86)(H,60,87)(H,61,88)(H,62,89)(H,63,90)(H,64,83)(H,65,84)(H,66,85)/t12?,13?,14?,15-,16+,17?,18?,19?,38-,39?,40?/m0/s1
• InChIKey: SYWYPTLRRAAFKU-ISJSGASNSA-N
• XLogP: -4.61
• TPSA: 556.56 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2297.16
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 25060960) is 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is O=C(NCC(O)CO)c1c(I)c(NC(=O)C(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)C(O)CO)c(I)c(C(=O)NCC(O)CO)c3I)N2C(=O)c2c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I.

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

The InChIKey is SYWYPTLRRAAFKU-ISJSGASNSA-N. The full InChI is InChI=1S/C49H56I9N9O24/c50-26-20(44(86)59-1-12(74)6-68)29(53)35(64-41(83)17(77)9-71)31(55)22(26)47(89)62-4-15-38(80)40(82)39(81)16(5-63-48(90)23-27(51)21(45(87)60-2-13(75)7-69)30(54)36(32(23)56)65-42(84)18(78)10-72)67(15)49(91)25-28(52)24(46(88)61-3-14(76)8-70)33(57)37(34(25)58)66-43(85)19(79)11-73/h12-19,38-40,68-82H,1-11H2,(H,59,86)(H,60,87)(H,61,88)(H,62,89)(H,63,90)(H,64,83)(H,65,84)(H,66,85)/t12?,13?,14?,15-,16+,17?,18?,19?,38-,39?,40?/m0/s1.

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

5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 2297.16 g/mol, XLogP of -4.61, 28 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydroxypropanoylamino)-1-N-[[(2R,5S,6S)-1-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-6-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-3,4,5-trihydroxypiperidin-2-yl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 25060960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).