4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid

C58H60N6O20 — CID 88631166

About 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid

4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid (PubChem CID 88631166) has the molecular formula C58H60N6O20 and a molecular weight of 1161.14 g/mol. Its IUPAC name is 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
• PubChem CID: 88631166
• Molecular Formula: C58H60N6O20
• Molecular Weight: 1161.14 g/mol
• Exact Mass: 1160.39
• IUPAC Name: 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid
• SMILES: Cc1nc(C)c(C(=O)O)c(-c2cc([N+](=O)[O-])ccc2OCCCCNC[C@H](COc2ccccc2)OC(=O)C(=O)O[C@H](CNCCCCOc2ccc([N+](=O)[O-])cc2-c2c(C(=O)O)c(C)nc(C)c2C(=O)O)COc2ccccc2)c1C(=O)O
• InChI: InChI=1S/C58H60N6O20/c1-33-47(53(65)66)51(48(54(67)68)34(2)61-33)43-27-37(63(75)76)19-21-45(43)79-25-13-11-23-59-29-41(31-81-39-15-7-5-8-16-39)83-57(73)58(74)84-42(32-82-40-17-9-6-10-18-40)30-60-24-12-14-26-80-46-22-20-38(64(77)78)28-44(46)52-49(55(69)70)35(3)62-36(4)50(52)56(71)72/h5-10,15-22,27-28,41-42,59-60H,11-14,23-26,29-32H2,1-4H3,(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t41-,42-/m1/s1
• InChIKey: YYWRFGRUAIVRFA-NCRNUEESSA-N
• XLogP: 7.83
• TPSA: 374.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.14
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid (CID 88631166) is 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid is Cc1nc(C)c(C(=O)O)c(-c2cc([N+](=O)[O-])ccc2OCCCCNC[C@H](COc2ccccc2)OC(=O)C(=O)O[C@H](CNCCCCOc2ccc([N+](=O)[O-])cc2-c2c(C(=O)O)c(C)nc(C)c2C(=O)O)COc2ccccc2)c1C(=O)O.

What is the InChIKey of 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

The InChIKey is YYWRFGRUAIVRFA-NCRNUEESSA-N. The full InChI is InChI=1S/C58H60N6O20/c1-33-47(53(65)66)51(48(54(67)68)34(2)61-33)43-27-37(63(75)76)19-21-45(43)79-25-13-11-23-59-29-41(31-81-39-15-7-5-8-16-39)83-57(73)58(74)84-42(32-82-40-17-9-6-10-18-40)30-60-24-12-14-26-80-46-22-20-38(64(77)78)28-44(46)52-49(55(69)70)35(3)62-36(4)50(52)56(71)72/h5-10,15-22,27-28,41-42,59-60H,11-14,23-26,29-32H2,1-4H3,(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t41-,42-/m1/s1.

What are the key properties of 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid?

4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid has a molecular weight of 1161.14 g/mol, XLogP of 7.83, 32 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[(2R)-2-[2-[(2R)-1-[4-[2-(3,5-dicarboxy-2,6-dimethyl-4-pyridinyl)-4-nitrophenoxy]butylamino]-3-phenoxypropan-2-yl]oxy-2-oxoacetyl]oxy-3-phenoxypropyl]amino]butoxy]-5-nitrophenyl]-2,6-dimethylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 88631166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).