5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid

C62H70N2O21 — CID 160520849

IUPAC5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCOC(=O)OC(C)C)cc2)C(=O)O)cc1.CC(C)C(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCc3ccc(OC(=O)C(C)C)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C35H39NO10.C27H31NO11/c1-22(2)33(40)45-29-14-7-25(8-15-29)20-43-35(42)27-11-5-24(6-12-27)19-28(32(38)39)13-18-31(37)36-44-21-26-9-16-30(17-10-26)46-34(41)23(3)4;1-17(2)38-27(34)36-16-35-26(33)21-8-4-19(5-9-21)14-22(25(31)32)10-13-24(30)28-37-15-20-6-11-23(12-7-20)39-18(3)29/h5-12,14-17,22-23,28H,13,18-21H2,1-4H3,(H,36,37)(H,38,39);4-9,11-12,17,22H,10,13-16H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyQUGAONHQEHBEHR-UHFFFAOYSA-N
MW1179.23 g/mol
LogP9.00
Rot. Bonds30

About 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid

5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid (PubChem CID 160520849) has the molecular formula C62H70N2O21 and a molecular weight of 1179.23 g/mol. Its IUPAC name is 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
PubChem CID160520849
Molecular FormulaC62H70N2O21
Molecular Weight1179.23 g/mol
Exact Mass1178.45
IUPAC Name5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
SMILESCC(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCOC(=O)OC(C)C)cc2)C(=O)O)cc1.CC(C)C(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCc3ccc(OC(=O)C(C)C)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C35H39NO10.C27H31NO11/c1-22(2)33(40)45-29-14-7-25(8-15-29)20-43-35(42)27-11-5-24(6-12-27)19-28(32(38)39)13-18-31(37)36-44-21-26-9-16-30(17-10-26)46-34(41)23(3)4;1-17(2)38-27(34)36-16-35-26(33)21-8-4-19(5-9-21)14-22(25(31)32)10-13-24(30)28-37-15-20-6-11-23(12-7-20)39-18(3)29/h5-12,14-17,22-23,28H,13,18-21H2,1-4H3,(H,36,37)(H,38,39);4-9,11-12,17,22H,10,13-16H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyQUGAONHQEHBEHR-UHFFFAOYSA-N
XLogP9.00
TPSA318.29 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.23
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid with MolForge

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Related Compounds

propan-2-yloxycarbonyloxymethyl 4-[5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[2-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]ethyl]pentyl]benzoate
CID 146262632
3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-carboxy-5-oxopentyl]benzoic acid
CID 134533307
5-[(4-acetyloxyphenyl)methoxyamino]-2-[[3-(3-acetylphenyl)phenyl]methyl]-5-oxopentanoic acid
CID 159164134
4-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxo-5-(2-trimethylsilylethoxy)pentanoic acid
CID 142355047
benzyl 4-acetyloxybenzoate
CID 734064
2-[(4-ethoxycarbonylphenyl)methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxyamino]-5-oxopentanoic acid
CID 134533317
4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
CID 134524156
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
tert-butyl 3-[3-[5-[(4-acetyloxyphenyl)methoxyamino]-2-methyl-5-oxopentyl]phenyl]benzoate
CID 146262449
2-[(4-propan-2-yloxycarbonylphenyl)methyl]hex-5-enoic acid
CID 134523910
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid (CID 160520849) is 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid is CC(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCOC(=O)OC(C)C)cc2)C(=O)O)cc1.CC(C)C(=O)Oc1ccc(CONC(=O)CCC(Cc2ccc(C(=O)OCc3ccc(OC(=O)C(C)C)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
The InChIKey is QUGAONHQEHBEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO10.C27H31NO11/c1-22(2)33(40)45-29-14-7-25(8-15-29)20-43-35(42)27-11-5-24(6-12-27)19-28(32(38)39)13-18-31(37)36-44-21-26-9-16-30(17-10-26)46-34(41)23(3)4;1-17(2)38-27(34)36-16-35-26(33)21-8-4-19(5-9-21)14-22(25(31)32)10-13-24(30)28-37-15-20-6-11-23(12-7-20)39-18(3)29/h5-12,14-17,22-23,28H,13,18-21H2,1-4H3,(H,36,37)(H,38,39);4-9,11-12,17,22H,10,13-16H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid has a molecular weight of 1179.23 g/mol, XLogP of 9.00, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyloxyphenyl)methoxyamino]-5-oxo-2-[[4-(propan-2-yloxycarbonyloxymethoxycarbonyl)phenyl]methyl]pentanoic acid;5-[[4-(2-methylpropanoyloxy)phenyl]methoxyamino]-2-[[4-[[4-(2-methylpropanoyloxy)phenyl]methoxycarbonyl]phenyl]methyl]-5-oxopentanoic acid is sourced from PubChem (CID 160520849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).