1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate

C33H44N4O14 — CID 142287455

IUPAC1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
SMILESCOCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CCC(NC(=O)OC(C)(C)C)C(N)=O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C33H44N4O14/c1-18(2)50-30(41)26-20(4)36(32(43)49-17-48-24(38)13-12-23(28(34)39)35-31(42)51-33(5,6)7)19(3)25(29(40)47-15-14-46-8)27(26)21-10-9-11-22(16-21)37(44)45/h9-11,16,18,23,27H,12-15,17H2,1-8H3,(H2,34,39)(H,35,42)
InChIKeyYZVFCZIXRFMHAW-UHFFFAOYSA-N
MW720.73 g/mol
LogP3.48
Rot. Bonds15

About 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate

1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (PubChem CID 142287455) has the molecular formula C33H44N4O14 and a molecular weight of 720.73 g/mol. Its IUPAC name is 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
PubChem CID142287455
Molecular FormulaC33H44N4O14
Molecular Weight720.73 g/mol
Exact Mass720.29
IUPAC Name1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
SMILESCOCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CCC(NC(=O)OC(C)(C)C)C(N)=O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C33H44N4O14/c1-18(2)50-30(41)26-20(4)36(32(43)49-17-48-24(38)13-12-23(28(34)39)35-31(42)51-33(5,6)7)19(3)25(29(40)47-15-14-46-8)27(26)21-10-9-11-22(16-21)37(44)45/h9-11,16,18,23,27H,12-15,17H2,1-8H3,(H2,34,39)(H,35,42)
InChIKeyYZVFCZIXRFMHAW-UHFFFAOYSA-N
XLogP3.48
TPSA242.23 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.73
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O-[(2-aminoacetyl)oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate;ethane
CID 142287425
3-O-(2-methoxyethyl) 1-O-(5-phosphonooxypentanoyloxymethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 175070621
1-O-(1-chloroethyl) 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 140930689
3-O-(2-methoxyethyl) 1-O-(1-propanoyloxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate
CID 142287426
3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;yttrium
CID 161228370
propan-2-yl 2,6-dimethyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70074666
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 3039506
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
ditert-butyl chloromethyl phosphate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl]-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate;3-O-(2-methoxyethyl) 1-O-propan-2-yl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
CID 158795795
(2S)-2,6-diaminohexanoic acid;3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1-(phosphonooxymethyl)-4H-pyridine-3,5-dicarboxylate
CID 161036070
bis(2,2-dimethylpropanoyloxymethyl) 1-(methoxymethyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 11828072
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645

Frequently Asked Questions

What is the IUPAC name of 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?
The IUPAC name of 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate (CID 142287455) is 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is COCCOC(=O)C1=C(C)N(C(=O)OCOC(=O)CCC(NC(=O)OC(C)(C)C)C(N)=O)C(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?
The InChIKey is YZVFCZIXRFMHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O14/c1-18(2)50-30(41)26-20(4)36(32(43)49-17-48-24(38)13-12-23(28(34)39)35-31(42)51-33(5,6)7)19(3)25(29(40)47-15-14-46-8)27(26)21-10-9-11-22(16-21)37(44)45/h9-11,16,18,23,27H,12-15,17H2,1-8H3,(H2,34,39)(H,35,42).
What are the key properties of 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate?
1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate has a molecular weight of 720.73 g/mol, XLogP of 3.48, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]oxymethyl] 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-1,3,5-tricarboxylate is sourced from PubChem (CID 142287455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).