methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate

C34H39N3O12 — CID 71201805

IUPACmethyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)c(OCCO)c3)c(OCCO)c2)c(OCC(C)=O)c1
InChIInChI=1S/C34H39N3O12/c1-20(40)19-48-29-18-23(32(43)45-5)8-11-25(29)36-31(42)21-6-9-24(27(16-21)46-14-12-38)35-30(41)22-7-10-26(28(17-22)47-15-13-39)37-33(44)49-34(2,3)4/h6-11,16-18,38-39H,12-15,19H2,1-5H3,(H,35,41)(H,36,42)(H,37,44)
InChIKeyOADFQRRHYCVUJL-UHFFFAOYSA-N
MW681.69 g/mol
LogP4.03
Rot. Bonds15

About methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate

methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate (PubChem CID 71201805) has the molecular formula C34H39N3O12 and a molecular weight of 681.69 g/mol. Its IUPAC name is methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate
PubChem CID71201805
Molecular FormulaC34H39N3O12
Molecular Weight681.69 g/mol
Exact Mass681.25
IUPAC Namemethyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)c(OCCO)c3)c(OCCO)c2)c(OCC(C)=O)c1
InChIInChI=1S/C34H39N3O12/c1-20(40)19-48-29-18-23(32(43)45-5)8-11-25(29)36-31(42)21-6-9-24(27(16-21)46-14-12-38)35-30(41)22-7-10-26(28(17-22)47-15-13-39)37-33(44)49-34(2,3)4/h6-11,16-18,38-39H,12-15,19H2,1-5H3,(H,35,41)(H,36,42)(H,37,44)
InChIKeyOADFQRRHYCVUJL-UHFFFAOYSA-N
XLogP4.03
TPSA208.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate
CID 54755367
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
4-(ethylamino)-3-(2-hydroxyethoxy)-N-methylbenzamide
CID 135296117
(2-hydroxy-4-methoxycarbonylphenyl)-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-methylideneazanium
CID 145476443
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
tert-butyl N-[4-[(2-butoxy-5-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 35363555
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate?
The IUPAC name of 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) is methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate.
What is the SMILES notation for methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate?
The canonical SMILES for methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)OC(C)(C)C)c(OCCO)c3)c(OCCO)c2)c(OCC(C)=O)c1.
What is the InChIKey of methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate?
The InChIKey is OADFQRRHYCVUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O12/c1-20(40)19-48-29-18-23(32(43)45-5)8-11-25(29)36-31(42)21-6-9-24(27(16-21)46-14-12-38)35-30(41)22-7-10-26(28(17-22)47-15-13-39)37-33(44)49-34(2,3)4/h6-11,16-18,38-39H,12-15,19H2,1-5H3,(H,35,41)(H,36,42)(H,37,44).
What are the key properties of methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate?
methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate has a molecular weight of 681.69 g/mol, XLogP of 4.03, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate is sourced from PubChem (CID 71201805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).