tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C42H60N6O15 — CID 159211057

IUPACtert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1N.COC(=O)N1COC(=O)C1CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C.COC(=O)N1COC(=O)C1CCCCC(=O)O
InChIInChI=1S/C21H29N3O7.C11H16N2O2.C10H15NO6/c1-21(2,3)31-19(27)23-15-10-6-5-9-14(15)22-17(25)12-8-7-11-16-18(26)30-13-24(16)20(28)29-4;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-16-10(15)11-6-17-9(14)7(11)4-2-3-5-8(12)13/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H,22,25)(H,23,27);4-7H,12H2,1-3H3,(H,13,14);7H,2-6H2,1H3,(H,12,13)
InChIKeyKQMOKDYBCWQVBT-UHFFFAOYSA-N
MW888.97 g/mol
LogP6.68
Rot. Bonds13

About tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 159211057) has the molecular formula C42H60N6O15 and a molecular weight of 888.97 g/mol. Its IUPAC name is tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID159211057
Molecular FormulaC42H60N6O15
Molecular Weight888.97 g/mol
Exact Mass888.41
IUPAC Nametert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1N.COC(=O)N1COC(=O)C1CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C.COC(=O)N1COC(=O)C1CCCCC(=O)O
InChIInChI=1S/C21H29N3O7.C11H16N2O2.C10H15NO6/c1-21(2,3)31-19(27)23-15-10-6-5-9-14(15)22-17(25)12-8-7-11-16-18(26)30-13-24(16)20(28)29-4;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-16-10(15)11-6-17-9(14)7(11)4-2-3-5-8(12)13/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H,22,25)(H,23,27);4-7H,12H2,1-3H3,(H,13,14);7H,2-6H2,1H3,(H,12,13)
InChIKeyKQMOKDYBCWQVBT-UHFFFAOYSA-N
XLogP6.68
TPSA280.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.97
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 159211057) is tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)Nc1ccccc1N.COC(=O)N1COC(=O)C1CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C.COC(=O)N1COC(=O)C1CCCCC(=O)O.
What is the InChIKey of tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is KQMOKDYBCWQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7.C11H16N2O2.C10H15NO6/c1-21(2,3)31-19(27)23-15-10-6-5-9-14(15)22-17(25)12-8-7-11-16-18(26)30-13-24(16)20(28)29-4;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-16-10(15)11-6-17-9(14)7(11)4-2-3-5-8(12)13/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H,22,25)(H,23,27);4-7H,12H2,1-3H3,(H,13,14);7H,2-6H2,1H3,(H,12,13).
What are the key properties of tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 888.97 g/mol, XLogP of 6.68, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 159211057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).