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

C49H55I9N8O23 — CID 59824360

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

5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (PubChem CID 59824360) has the molecular formula C49H55I9N8O23 and a molecular weight of 2266.15 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
• PubChem CID: 59824360
• Molecular Formula: C49H55I9N8O23
• Molecular Weight: 2266.15 g/mol
• Exact Mass: 2265.48
• IUPAC Name: 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]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(C(=O)c3c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c3I)[C@H](CNC(=O)c3c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c3I)[C@@H](O)[C@@H]2O)c1I
• InChI: InChI=1S/C49H55I9N8O23/c50-27-21(30(53)36(64-42(82)17(76)9-70)31(54)22(27)45(85)59-1-12(73)6-67)41(81)20-15(4-62-48(88)25-28(51)23(46(86)60-2-13(74)7-68)32(55)37(34(25)57)65-43(83)18(77)10-71)39(79)40(80)16(20)5-63-49(89)26-29(52)24(47(87)61-3-14(75)8-69)33(56)38(35(26)58)66-44(84)19(78)11-72/h12-20,39-40,67-80H,1-11H2,(H,59,85)(H,60,86)(H,61,87)(H,62,88)(H,63,89)(H,64,82)(H,65,83)(H,66,84)/t12?,13?,14?,15-,16+,17?,18?,19?,20?,39-,40-/m1/s1
• InChIKey: NUKIYXKANVCYRX-CIOOOMSLSA-N
• XLogP: -3.12
• TPSA: 533.09 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.15
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide (CID 59824360) is 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]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-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]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(C(=O)c3c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c3I)[C@H](CNC(=O)c3c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)NCC(O)CO)c3I)[C@@H](O)[C@@H]2O)c1I.

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

The InChIKey is NUKIYXKANVCYRX-CIOOOMSLSA-N. The full InChI is InChI=1S/C49H55I9N8O23/c50-27-21(30(53)36(64-42(82)17(76)9-70)31(54)22(27)45(85)59-1-12(73)6-67)41(81)20-15(4-62-48(88)25-28(51)23(46(86)60-2-13(74)7-68)32(55)37(34(25)57)65-43(83)18(77)10-71)39(79)40(80)16(20)5-63-49(89)26-29(52)24(47(87)61-3-14(75)8-69)33(56)38(35(26)58)66-44(84)19(78)11-72/h12-20,39-40,67-80H,1-11H2,(H,59,85)(H,60,86)(H,61,87)(H,62,88)(H,63,89)(H,64,82)(H,65,83)(H,66,84)/t12?,13?,14?,15-,16+,17?,18?,19?,20?,39-,40-/m1/s1.

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

5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide has a molecular weight of 2266.15 g/mol, XLogP of -3.12, 29 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydroxypropanoylamino)-1-N-[[(1S,3R,4R,5R)-2-[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]-3-[[[3-(2,3-dihydroxypropanoylamino)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoyl]amino]methyl]-4,5-dihydroxycyclopentyl]methyl]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 59824360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).