methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate

C33H39N3O9 — CID 121360358

IUPACmethyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)c(OC(C)C)c2O)c(OC(C)C)c1
InChIInChI=1S/C33H39N3O9/c1-18(2)43-26-17-21(31(40)42-8)11-15-24(26)35-30(39)23-14-16-25(28(27(23)37)44-19(3)4)36-29(38)20-9-12-22(13-10-20)34-32(41)45-33(5,6)7/h9-19,37H,1-8H3,(H,34,41)(H,35,39)(H,36,38)
InChIKeyONULEJLHXUHHNE-UHFFFAOYSA-N
MW621.69 g/mol
LogP6.60
Rot. Bonds10

About methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate

methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 121360358) has the molecular formula C33H39N3O9 and a molecular weight of 621.69 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
PubChem CID121360358
Molecular FormulaC33H39N3O9
Molecular Weight621.69 g/mol
Exact Mass621.27
IUPAC Namemethyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)c(OC(C)C)c2O)c(OC(C)C)c1
InChIInChI=1S/C33H39N3O9/c1-18(2)43-26-17-21(31(40)42-8)11-15-24(26)35-30(39)23-14-16-25(28(27(23)37)44-19(3)4)36-29(38)20-9-12-22(13-10-20)34-32(41)45-33(5,6)7/h9-19,37H,1-8H3,(H,34,41)(H,35,39)(H,36,38)
InChIKeyONULEJLHXUHHNE-UHFFFAOYSA-N
XLogP6.60
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429
4-[[4-[[(2S,3S)-4-amino-1-[4-[[4-[(4-carboxy-2-propan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-3-methoxy-1,4-dioxobutan-2-yl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163123808
tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 176658165
4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-methoxybenzoic acid
CID 90646502
4-[[4-[[3-[4-[[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]anilino]-1-carboxy-2-methoxy-3-oxopropyl]carbamoyl]phenyl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163167263
3-[(2R)-butan-2-yl]oxy-4-[[4-[[4-[[(2R,3S)-3-carboxy-3-[[4-[[4-[hydroxy(oxido)amino]benzoyl]amino]benzoyl]amino]-2-methoxypropanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 163167266
N-[4-[[4-[(4-acetyl-2-butan-2-yloxyphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-methoxy-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 161294357
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate
CID 71201805
methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 71745614
methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
CID 71747766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate (CID 121360358) is methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)c(OC(C)C)c2O)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The InChIKey is ONULEJLHXUHHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O9/c1-18(2)43-26-17-21(31(40)42-8)11-15-24(26)35-30(39)23-14-16-25(28(27(23)37)44-19(3)4)36-29(38)20-9-12-22(13-10-20)34-32(41)45-33(5,6)7/h9-19,37H,1-8H3,(H,34,41)(H,35,39)(H,36,38).
What are the key properties of methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 621.69 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 121360358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).