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

C31H36N4O6 — CID 44589495

IUPACpropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIInChI=1S/C31H36N4O6/c1-2-17-41-30(39)23-7-9-24(10-8-23)33-31(40)34-28(18-21-3-11-26(36)12-4-21)29(38)32-25-15-16-35(20-25)19-22-5-13-27(37)14-6-22/h3-14,25,28,36-37H,2,15-20H2,1H3,(H,32,38)(H2,33,34,40)/t25?,28-/m0/s1
InChIKeyVSIWWORCEGQUCZ-NMXAJACMSA-N
MW560.65 g/mol
LogP3.79
Rot. Bonds11

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

propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44589495) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID44589495
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Namepropyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIInChI=1S/C31H36N4O6/c1-2-17-41-30(39)23-7-9-24(10-8-23)33-31(40)34-28(18-21-3-11-26(36)12-4-21)29(38)32-25-15-16-35(20-25)19-22-5-13-27(37)14-6-22/h3-14,25,28,36-37H,2,15-20H2,1H3,(H,32,38)(H2,33,34,40)/t25?,28-/m0/s1
InChIKeyVSIWWORCEGQUCZ-NMXAJACMSA-N
XLogP3.79
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44589495) is propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1.
What is the InChIKey of propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is VSIWWORCEGQUCZ-NMXAJACMSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-2-17-41-30(39)23-7-9-24(10-8-23)33-31(40)34-28(18-21-3-11-26(36)12-4-21)29(38)32-25-15-16-35(20-25)19-22-5-13-27(37)14-6-22/h3-14,25,28,36-37H,2,15-20H2,1H3,(H,32,38)(H2,33,34,40)/t25?,28-/m0/s1.
What are the key properties of propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate?
propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 560.65 g/mol, XLogP of 3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44589495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).