ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate

C30H34N4O6 — CID 44589984

IUPACethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1
InChIInChI=1S/C30H34N4O6/c1-2-40-29(38)22-8-10-23(11-9-22)32-30(39)33-27(17-20-6-12-25(35)13-7-20)28(37)31-24-14-15-34(19-24)18-21-4-3-5-26(36)16-21/h3-13,16,24,27,35-36H,2,14-15,17-19H2,1H3,(H,31,37)(H2,32,33,39)/t24?,27-/m0/s1
InChIKeyDKHZVOWFKMHNPB-WKDCXCOVSA-N
MW546.62 g/mol
LogP3.40
Rot. Bonds10

About ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44589984) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID44589984
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Nameethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1
InChIInChI=1S/C30H34N4O6/c1-2-40-29(38)22-8-10-23(11-9-22)32-30(39)33-27(17-20-6-12-25(35)13-7-20)28(37)31-24-14-15-34(19-24)18-21-4-3-5-26(36)16-21/h3-13,16,24,27,35-36H,2,14-15,17-19H2,1H3,(H,31,37)(H2,32,33,39)/t24?,27-/m0/s1
InChIKeyDKHZVOWFKMHNPB-WKDCXCOVSA-N
XLogP3.40
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44589984) is ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is DKHZVOWFKMHNPB-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-2-40-29(38)22-8-10-23(11-9-22)32-30(39)33-27(17-20-6-12-25(35)13-7-20)28(37)31-24-14-15-34(19-24)18-21-4-3-5-26(36)16-21/h3-13,16,24,27,35-36H,2,14-15,17-19H2,1H3,(H,31,37)(H2,32,33,39)/t24?,27-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 546.62 g/mol, XLogP of 3.40, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44589984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).