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

C33H38N6O4 — CID 44589574

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

4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide (PubChem CID 44589574) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 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,N-diethylbenzamide.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide
• PubChem CID: 44589574
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide
• SMILES: CCN(CC)C(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
• InChI: InChI=1S/C33H38N6O4/c1-3-39(4-2)32(42)26-11-13-27(14-12-26)36-33(43)37-30(19-23-9-15-29(40)16-10-23)31(41)35-28-17-18-38(22-28)21-25-7-5-24(20-34)6-8-25/h5-16,28,30,40H,3-4,17-19,21-22H2,1-2H3,(H,35,41)(H2,36,37,43)/t28?,30-/m0/s1
• InChIKey: CVDCILQPWZQPLG-TXDWVUBVSA-N
• XLogP: 3.87
• TPSA: 137.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
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,N-diethylbenzamide?

The IUPAC name of 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide (CID 44589574) is 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide.

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,N-diethylbenzamide?

The canonical SMILES for 4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide is CCN(CC)C(=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,N-diethylbenzamide?

The InChIKey is CVDCILQPWZQPLG-TXDWVUBVSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-3-39(4-2)32(42)26-11-13-27(14-12-26)36-33(43)37-30(19-23-9-15-29(40)16-10-23)31(41)35-28-17-18-38(22-28)21-25-7-5-24(20-34)6-8-25/h5-16,28,30,40H,3-4,17-19,21-22H2,1-2H3,(H,35,41)(H2,36,37,43)/t28?,30-/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,N-diethylbenzamide?

4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N,N-diethylbenzamide has a molecular weight of 582.71 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 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,N-diethylbenzamide is sourced from PubChem (CID 44589574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).