tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate

C84H124N8O28 — CID 160774138

IUPACtert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate
SMILESCC(=O)c1cc(C)cc(OCC(=O)NCCCCCNC(=O)OC(C)(C)C)c1.CC(=O)c1cc(O)cc(OCC(=O)NCCCCCNC(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)NCCCCCN.COC(=O)c1cc(O)cc(O)c1.COC(=O)c1cc(O)cc(OCC(=O)NCCCCCN)c1.COC(=O)c1cc(O)cc(OCC(=O)O)c1
InChIInChI=1S/C21H32N2O5.C20H30N2O6.C15H22N2O5.C10H22N2O2.C10H10O6.C8H8O4/c1-15-11-17(16(2)24)13-18(12-15)27-14-19(25)22-9-7-6-8-10-23-20(26)28-21(3,4)5;1-14(23)15-10-16(24)12-17(11-15)27-13-18(25)21-8-6-5-7-9-22-19(26)28-20(2,3)4;1-21-15(20)11-7-12(18)9-13(8-11)22-10-14(19)17-6-4-2-3-5-16;1-10(2,3)14-9(13)12-8-6-4-5-7-11;1-15-10(14)6-2-7(11)4-8(3-6)16-5-9(12)13;1-12-8(11)5-2-6(9)4-7(10)3-5/h11-13H,6-10,14H2,1-5H3,(H,22,25)(H,23,26);10-12,24H,5-9,13H2,1-4H3,(H,21,25)(H,22,26);7-9,18H,2-6,10,16H2,1H3,(H,17,19);4-8,11H2,1-3H3,(H,12,13);2-4,11H,5H2,1H3,(H,12,13);2-4,9-10H,1H3
InChIKeyRZSHLFCVQJRRKN-UHFFFAOYSA-N
MW1693.94 g/mol
LogP10.14
Rot. Bonds39

About tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate

tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate (PubChem CID 160774138) has the molecular formula C84H124N8O28 and a molecular weight of 1693.94 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate
PubChem CID160774138
Molecular FormulaC84H124N8O28
Molecular Weight1693.94 g/mol
Exact Mass1692.85
IUPAC Nametert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate
SMILESCC(=O)c1cc(C)cc(OCC(=O)NCCCCCNC(=O)OC(C)(C)C)c1.CC(=O)c1cc(O)cc(OCC(=O)NCCCCCNC(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)NCCCCCN.COC(=O)c1cc(O)cc(O)c1.COC(=O)c1cc(O)cc(OCC(=O)NCCCCCN)c1.COC(=O)c1cc(O)cc(OCC(=O)O)c1
InChIInChI=1S/C21H32N2O5.C20H30N2O6.C15H22N2O5.C10H22N2O2.C10H10O6.C8H8O4/c1-15-11-17(16(2)24)13-18(12-15)27-14-19(25)22-9-7-6-8-10-23-20(26)28-21(3,4)5;1-14(23)15-10-16(24)12-17(11-15)27-13-18(25)21-8-6-5-7-9-22-19(26)28-20(2,3)4;1-21-15(20)11-7-12(18)9-13(8-11)22-10-14(19)17-6-4-2-3-5-16;1-10(2,3)14-9(13)12-8-6-4-5-7-11;1-15-10(14)6-2-7(11)4-8(3-6)16-5-9(12)13;1-12-8(11)5-2-6(9)4-7(10)3-5/h11-13H,6-10,14H2,1-5H3,(H,22,25)(H,23,26);10-12,24H,5-9,13H2,1-4H3,(H,21,25)(H,22,26);7-9,18H,2-6,10,16H2,1H3,(H,17,19);4-8,11H2,1-3H3,(H,12,13);2-4,11H,5H2,1H3,(H,12,13);2-4,9-10H,1H3
InChIKeyRZSHLFCVQJRRKN-UHFFFAOYSA-N
XLogP10.14
TPSA542.74 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001693.94
LogP ≤ 510.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate?
The IUPAC name of tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate (CID 160774138) is tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate.
What is the SMILES notation for tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate?
The canonical SMILES for tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate is CC(=O)c1cc(C)cc(OCC(=O)NCCCCCNC(=O)OC(C)(C)C)c1.CC(=O)c1cc(O)cc(OCC(=O)NCCCCCNC(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)NCCCCCN.COC(=O)c1cc(O)cc(O)c1.COC(=O)c1cc(O)cc(OCC(=O)NCCCCCN)c1.COC(=O)c1cc(O)cc(OCC(=O)O)c1.
What is the InChIKey of tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate?
The InChIKey is RZSHLFCVQJRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5.C20H30N2O6.C15H22N2O5.C10H22N2O2.C10H10O6.C8H8O4/c1-15-11-17(16(2)24)13-18(12-15)27-14-19(25)22-9-7-6-8-10-23-20(26)28-21(3,4)5;1-14(23)15-10-16(24)12-17(11-15)27-13-18(25)21-8-6-5-7-9-22-19(26)28-20(2,3)4;1-21-15(20)11-7-12(18)9-13(8-11)22-10-14(19)17-6-4-2-3-5-16;1-10(2,3)14-9(13)12-8-6-4-5-7-11;1-15-10(14)6-2-7(11)4-8(3-6)16-5-9(12)13;1-12-8(11)5-2-6(9)4-7(10)3-5/h11-13H,6-10,14H2,1-5H3,(H,22,25)(H,23,26);10-12,24H,5-9,13H2,1-4H3,(H,21,25)(H,22,26);7-9,18H,2-6,10,16H2,1H3,(H,17,19);4-8,11H2,1-3H3,(H,12,13);2-4,11H,5H2,1H3,(H,12,13);2-4,9-10H,1H3.
What are the key properties of tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate?
tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate has a molecular weight of 1693.94 g/mol, XLogP of 10.14, 39 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(3-acetyl-5-hydroxyphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-[5-[[2-(3-acetyl-5-methylphenoxy)acetyl]amino]pentyl]carbamate;tert-butyl N-(5-aminopentyl)carbamate;2-(3-hydroxy-5-methoxycarbonylphenoxy)acetic acid;methyl 3-[2-(5-aminopentylamino)-2-oxoethoxy]-5-hydroxybenzoate;methyl 3,5-dihydroxybenzoate is sourced from PubChem (CID 160774138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).