2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate

C88H88N16O30 — CID 158640173

About 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate

2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 158640173) has the molecular formula C88H88N16O30 and a molecular weight of 1849.75 g/mol. Its IUPAC name is 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
• PubChem CID: 158640173
• Molecular Formula: C88H88N16O30
• Molecular Weight: 1849.75 g/mol
• Exact Mass: 1848.59
• IUPAC Name: 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)n4)c(OCc4ccccc4)n3)c(OCC(=O)O)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)n4)c(OCc4ccccc4)n3)c(OCC(=O)OC(C)(C)C)n2)c(OCC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C48H52N8O15.C40H36N8O15/c1-27(2)23-66-45-36(56(63)64)22-21-31(54-45)41(61)49-32-17-15-29(52-42(32)67-24-28-13-11-10-12-14-28)39(59)50-33-18-16-30(53-43(33)68-25-37(57)70-47(3,4)5)40(60)51-34-19-20-35(46(62)65-9)55-44(34)69-26-38(58)71-48(6,7)8;1-21(2)17-60-39-30(48(57)58)16-15-25(46-39)35(55)41-26-11-9-23(44-36(26)61-18-22-7-5-4-6-8-22)33(53)42-27-12-10-24(45-37(27)62-19-31(49)50)34(54)43-28-13-14-29(40(56)59-3)47-38(28)63-20-32(51)52/h10-22,27H,23-26H2,1-9H3,(H,49,61)(H,50,59)(H,51,60);4-16,21H,17-20H2,1-3H3,(H,41,55)(H,42,53)(H,43,54)(H,49,50)(H,51,52)
• InChIKey: IAGWFOGUJYOWGH-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 617.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1849.75
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

The IUPAC name of 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate (CID 158640173) is 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

The canonical SMILES for 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)n4)c(OCc4ccccc4)n3)c(OCC(=O)O)n2)c(OCC(=O)O)n1.COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)n4)c(OCc4ccccc4)n3)c(OCC(=O)OC(C)(C)C)n2)c(OCC(=O)OC(C)(C)C)n1.

What is the InChIKey of 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

The InChIKey is IAGWFOGUJYOWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N8O15.C40H36N8O15/c1-27(2)23-66-45-36(56(63)64)22-21-31(54-45)41(61)49-32-17-15-29(52-42(32)67-24-28-13-11-10-12-14-28)39(59)50-33-18-16-30(53-43(33)68-25-37(57)70-47(3,4)5)40(60)51-34-19-20-35(46(62)65-9)55-44(34)69-26-38(58)71-48(6,7)8;1-21(2)17-60-39-30(48(57)58)16-15-25(46-39)35(55)41-26-11-9-23(44-36(26)61-18-22-7-5-4-6-8-22)33(53)42-27-12-10-24(45-37(27)62-19-31(49)50)34(54)43-28-13-14-29(40(56)59-3)47-38(28)63-20-32(51)52/h10-22,27H,23-26H2,1-9H3,(H,49,61)(H,50,59)(H,51,60);4-16,21H,17-20H2,1-3H3,(H,41,55)(H,42,53)(H,43,54)(H,49,50)(H,51,52).

What are the key properties of 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate?

2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 1849.75 g/mol, XLogP of 11.03, 40 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[2-(carboxymethoxy)-6-methoxycarbonyl-3-pyridinyl]carbamoyl]-3-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]-2-pyridinyl]oxy]acetic acid;methyl 6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[5-[[6-(2-methylpropoxy)-5-nitropyridine-2-carbonyl]amino]-6-phenylmethoxypyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 158640173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).