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

C35H34N6O4 — CID 44589572

IUPAC4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C35H34N6O4/c36-21-25-6-8-26(9-7-25)22-41-19-18-30(23-41)38-34(44)32(20-24-10-16-31(42)17-11-24)40-35(45)39-29-14-12-27(13-15-29)33(43)37-28-4-2-1-3-5-28/h1-17,30,32,42H,18-20,22-23H2,(H,37,43)(H,38,44)(H2,39,40,45)/t30?,32-/m0/s1
InChIKeyHOTHCRDGQDBOOH-AUPVMFHISA-N
MW602.70 g/mol
LogP4.64
Rot. Bonds10

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

4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide (PubChem CID 44589572) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide
PubChem CID44589572
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC Name4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C35H34N6O4/c36-21-25-6-8-26(9-7-25)22-41-19-18-30(23-41)38-34(44)32(20-24-10-16-31(42)17-11-24)40-35(45)39-29-14-12-27(13-15-29)33(43)37-28-4-2-1-3-5-28/h1-17,30,32,42H,18-20,22-23H2,(H,37,43)(H,38,44)(H2,39,40,45)/t30?,32-/m0/s1
InChIKeyHOTHCRDGQDBOOH-AUPVMFHISA-N
XLogP4.64
TPSA146.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide?
The IUPAC name of 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide (CID 44589572) is 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide?
The canonical SMILES for 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide is N#Cc1ccc(CN2CCC(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)C2)cc1.
What is the InChIKey of 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide?
The InChIKey is HOTHCRDGQDBOOH-AUPVMFHISA-N. The full InChI is InChI=1S/C35H34N6O4/c36-21-25-6-8-26(9-7-25)22-41-19-18-30(23-41)38-34(44)32(20-24-10-16-31(42)17-11-24)40-35(45)39-29-14-12-27(13-15-29)33(43)37-28-4-2-1-3-5-28/h1-17,30,32,42H,18-20,22-23H2,(H,37,43)(H,38,44)(H2,39,40,45)/t30?,32-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide?
4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide has a molecular weight of 602.70 g/mol, XLogP of 4.64, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-phenylbenzamide is sourced from PubChem (CID 44589572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).