acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate

C47H63N5O14S — CID 91489745

IUPACacetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate
SMILESCC=O.CCCCCCCCCCCCOC(=O)CN(C)C(=O)Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2cccc(N)c12.CCOC(=O)Nc1cc(OC(C)=O)ccc1O
InChIInChI=1S/C34H46N4O8S.C11H13NO5.C2H4O/c1-4-5-6-7-8-9-10-11-12-13-20-45-30(39)23-38(2)34(42)46-29-22-28(32(40)26-18-15-19-27(35)31(26)29)36-33(41)24-16-14-17-25(21-24)37-47(3,43)44;1-3-16-11(15)12-9-6-8(17-7(2)13)4-5-10(9)14;1-2-3/h14-19,21-22,37,40H,4-13,20,23,35H2,1-3H3,(H,36,41);4-6,14H,3H2,1-2H3,(H,12,15);2H,1H3
InChIKeyWFWGPNRIDHHMLD-UHFFFAOYSA-N
MW954.11 g/mol
LogP8.74
Rot. Bonds21

About acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate

acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate (PubChem CID 91489745) has the molecular formula C47H63N5O14S and a molecular weight of 954.11 g/mol. Its IUPAC name is acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate.

Molecular Properties

Compound Nameacetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate
PubChem CID91489745
Molecular FormulaC47H63N5O14S
Molecular Weight954.11 g/mol
Exact Mass953.41
IUPAC Nameacetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate
SMILESCC=O.CCCCCCCCCCCCOC(=O)CN(C)C(=O)Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2cccc(N)c12.CCOC(=O)Nc1cc(OC(C)=O)ccc1O
InChIInChI=1S/C34H46N4O8S.C11H13NO5.C2H4O/c1-4-5-6-7-8-9-10-11-12-13-20-45-30(39)23-38(2)34(42)46-29-22-28(32(40)26-18-15-19-27(35)31(26)29)36-33(41)24-16-14-17-25(21-24)37-47(3,43)44;1-3-16-11(15)12-9-6-8(17-7(2)13)4-5-10(9)14;1-2-3/h14-19,21-22,37,40H,4-13,20,23,35H2,1-3H3,(H,36,41);4-6,14H,3H2,1-2H3,(H,12,15);2H,1H3
InChIKeyWFWGPNRIDHHMLD-UHFFFAOYSA-N
XLogP8.74
TPSA279.29 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500954.11
LogP ≤ 58.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate with MolForge

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Related Compounds

N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)-3-(methanesulfonamido)benzamide;ethyl N-(3-tert-butyl-5-formyl-2-hydroxyphenyl)carbamate
CID 91195022
N-(2,5-dihydroxyphenyl)-3-(hexadecylsulfonylamino)benzamide
CID 19763169
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
[3-[[3-[[4-(methanesulfonamido)benzoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927824
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
N-[2-(4-butoxyphenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 55751801
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049
methyl (2S)-2-[[3-(methanesulfonamido)benzoyl]amino]heptanoate
CID 96530024

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate?
The IUPAC name of acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate (CID 91489745) is acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate.
What is the SMILES notation for acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate?
The canonical SMILES for acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate is CC=O.CCCCCCCCCCCCOC(=O)CN(C)C(=O)Oc1cc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c(O)c2cccc(N)c12.CCOC(=O)Nc1cc(OC(C)=O)ccc1O.
What is the InChIKey of acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate?
The InChIKey is WFWGPNRIDHHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O8S.C11H13NO5.C2H4O/c1-4-5-6-7-8-9-10-11-12-13-20-45-30(39)23-38(2)34(42)46-29-22-28(32(40)26-18-15-19-27(35)31(26)29)36-33(41)24-16-14-17-25(21-24)37-47(3,43)44;1-3-16-11(15)12-9-6-8(17-7(2)13)4-5-10(9)14;1-2-3/h14-19,21-22,37,40H,4-13,20,23,35H2,1-3H3,(H,36,41);4-6,14H,3H2,1-2H3,(H,12,15);2H,1H3.
What are the key properties of acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate?
acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate has a molecular weight of 954.11 g/mol, XLogP of 8.74, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;dodecyl 2-[[8-amino-4-hydroxy-3-[[3-(methanesulfonamido)benzoyl]amino]naphthalen-1-yl]oxycarbonyl-methylamino]acetate;[3-(ethoxycarbonylamino)-4-hydroxyphenyl] acetate is sourced from PubChem (CID 91489745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).