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

C32H36N6O4 — CID 44589569

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

4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide (PubChem CID 44589569) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 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-propylbenzamide.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide
• PubChem CID: 44589569
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
• InChI: InChI=1S/C32H36N6O4/c1-2-16-34-30(40)25-9-11-26(12-10-25)36-32(42)37-29(18-22-7-13-28(39)14-8-22)31(41)35-27-15-17-38(21-27)20-24-5-3-23(19-33)4-6-24/h3-14,27,29,39H,2,15-18,20-21H2,1H3,(H,34,40)(H,35,41)(H2,36,37,42)/t27?,29-/m0/s1
• InChIKey: PLVJHUDIKYHLGU-ACEFPKFPSA-N
• XLogP: 3.53
• TPSA: 146.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-propylbenzamide?

The IUPAC name of 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide (CID 44589569) is 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide.

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-propylbenzamide?

The canonical SMILES for 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide is CCCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)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-propylbenzamide?

The InChIKey is PLVJHUDIKYHLGU-ACEFPKFPSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-2-16-34-30(40)25-9-11-26(12-10-25)36-32(42)37-29(18-22-7-13-28(39)14-8-22)31(41)35-27-15-17-38(21-27)20-24-5-3-23(19-33)4-6-24/h3-14,27,29,39H,2,15-18,20-21H2,1H3,(H,34,40)(H,35,41)(H2,36,37,42)/t27?,29-/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-propylbenzamide?

4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-propylbenzamide has a molecular weight of 568.68 g/mol, XLogP of 3.53, 11 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-propylbenzamide is sourced from PubChem (CID 44589569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).