(2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid

C54H85N3O23 — CID 159481741

About (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid

(2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid (PubChem CID 159481741) has the molecular formula C54H85N3O23 and a molecular weight of 1144.27 g/mol. Its IUPAC name is (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid
• PubChem CID: 159481741
• Molecular Formula: C54H85N3O23
• Molecular Weight: 1144.27 g/mol
• Exact Mass: 1143.56
• IUPAC Name: (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid
• SMILES: C[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)Cc1ccc(CCC(=O)CCCCCC(CC(=O)CCCCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C54H85N3O23/c1-31(11-20-45(68)55-27-41(64)49(74)51(76)43(66)29-58)23-40(63)39(19-22-48(72)73)57-53(78)34(17-21-46(69)56-28-42(65)50(75)52(77)44(67)30-59)25-38(62)24-33-14-12-32(13-15-33)16-18-36(60)8-4-2-3-7-35(54(79)80)26-37(61)9-5-6-10-47(70)71/h12-15,31,34-35,39,41-44,49-52,58-59,64-67,74-77H,2-11,16-30H2,1H3,(H,55,68)(H,56,69)(H,57,78)(H,70,71)(H,72,73)(H,79,80)/t31-,34-,35?,39-,41+,42+,43-,44-,49-,50-,51-,52-/m1/s1
• InChIKey: KLIRUIUVKIDZNE-VJDFGITOSA-N
• XLogP: -1.83
• TPSA: 469.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.27
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid?

The IUPAC name of (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid (CID 159481741) is (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid.

What is the SMILES notation for (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid?

The canonical SMILES for (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid is C[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)Cc1ccc(CCC(=O)CCCCCC(CC(=O)CCCCC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid?

The InChIKey is KLIRUIUVKIDZNE-VJDFGITOSA-N. The full InChI is InChI=1S/C54H85N3O23/c1-31(11-20-45(68)55-27-41(64)49(74)51(76)43(66)29-58)23-40(63)39(19-22-48(72)73)57-53(78)34(17-21-46(69)56-28-42(65)50(75)52(77)44(67)30-59)25-38(62)24-33-14-12-32(13-15-33)16-18-36(60)8-4-2-3-7-35(54(79)80)26-37(61)9-5-6-10-47(70)71/h12-15,31,34-35,39,41-44,49-52,58-59,64-67,74-77H,2-11,16-30H2,1H3,(H,55,68)(H,56,69)(H,57,78)(H,70,71)(H,72,73)(H,79,80)/t31-,34-,35?,39-,41+,42+,43-,44-,49-,50-,51-,52-/m1/s1.

What are the key properties of (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid?

(2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid has a molecular weight of 1144.27 g/mol, XLogP of -1.83, 47 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[8-[4-[(4R)-4-[[(3R,6R)-1-carboxy-6-methyl-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2,7-dioxo-7-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]heptyl]phenyl]-6-oxooctyl]-4-oxononanedioic acid is sourced from PubChem (CID 159481741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).