4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide

C22H28ClN3O2S — CID 34981994

About 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide

4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide (PubChem CID 34981994) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide
• PubChem CID: 34981994
• Molecular Formula: C22H28ClN3O2S
• Molecular Weight: 434.01 g/mol
• Exact Mass: 433.16
• IUPAC Name: 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)N1CCCC1
• InChI: InChI=1S/C22H28ClN3O2S/c1-15(2)20(25-21(27)16-7-9-17(23)10-8-16)22(28)24-14-18(19-6-5-13-29-19)26-11-3-4-12-26/h5-10,13,15,18,20H,3-4,11-12,14H2,1-2H3,(H,24,28)(H,25,27)/t18-,20-/m0/s1
• InChIKey: MTTBXRAOILEPBF-ICSRJNTNSA-N
• XLogP: 4.11
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.01
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide (CID 34981994) is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)N1CCCC1.

What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide?

The InChIKey is MTTBXRAOILEPBF-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-15(2)20(25-21(27)16-7-9-17(23)10-8-16)22(28)24-14-18(19-6-5-13-29-19)26-11-3-4-12-26/h5-10,13,15,18,20H,3-4,11-12,14H2,1-2H3,(H,24,28)(H,25,27)/t18-,20-/m0/s1.

What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide?

4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide has a molecular weight of 434.01 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 34981994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).