N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide

C36H36N6O4 — CID 44589573

IUPACN-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C36H36N6O4/c37-21-26-6-8-28(9-7-26)23-42-19-18-31(24-42)39-35(45)33(20-25-10-16-32(43)17-11-25)41-36(46)40-30-14-12-29(13-15-30)34(44)38-22-27-4-2-1-3-5-27/h1-17,31,33,43H,18-20,22-24H2,(H,38,44)(H,39,45)(H2,40,41,46)/t31?,33-/m0/s1
InChIKeyOXONULSFJHQURN-STJUJJKNSA-N
MW616.72 g/mol
LogP4.32
Rot. Bonds11

About N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide

N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide (PubChem CID 44589573) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide
PubChem CID44589573
Molecular FormulaC36H36N6O4
Molecular Weight616.72 g/mol
Exact Mass616.28
IUPAC NameN-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C36H36N6O4/c37-21-26-6-8-28(9-7-26)23-42-19-18-31(24-42)39-35(45)33(20-25-10-16-32(43)17-11-25)41-36(46)40-30-14-12-29(13-15-30)34(44)38-22-27-4-2-1-3-5-27/h1-17,31,33,43H,18-20,22-24H2,(H,38,44)(H,39,45)(H2,40,41,46)/t31?,33-/m0/s1
InChIKeyOXONULSFJHQURN-STJUJJKNSA-N
XLogP4.32
TPSA146.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide?
The IUPAC name of N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide (CID 44589573) is N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide.
What is the SMILES notation for N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide?
The canonical SMILES for N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide is N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)NCc4ccccc4)cc3)C2)cc1.
What is the InChIKey of N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide?
The InChIKey is OXONULSFJHQURN-STJUJJKNSA-N. The full InChI is InChI=1S/C36H36N6O4/c37-21-26-6-8-28(9-7-26)23-42-19-18-31(24-42)39-35(45)33(20-25-10-16-32(43)17-11-25)41-36(46)40-30-14-12-29(13-15-30)34(44)38-22-27-4-2-1-3-5-27/h1-17,31,33,43H,18-20,22-24H2,(H,38,44)(H,39,45)(H2,40,41,46)/t31?,33-/m0/s1.
What are the key properties of N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide?
N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide has a molecular weight of 616.72 g/mol, XLogP of 4.32, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzamide is sourced from PubChem (CID 44589573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).