3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

C33H41ClN4O5S — CID 10054920

About 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 10054920) has the molecular formula C33H41ClN4O5S and a molecular weight of 641.23 g/mol. Its IUPAC name is 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 10054920
• Molecular Formula: C33H41ClN4O5S
• Molecular Weight: 641.23 g/mol
• Exact Mass: 640.25
• IUPAC Name: 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H41ClN4O5S/c1-23(32(40)36-27-13-7-4-8-14-27)35-22-31(39)30(20-24-10-5-3-6-11-24)37-33(41)25-12-9-15-29(21-25)38(44(2,42)43)28-18-16-26(34)17-19-28/h3,5-6,9-12,15-19,21,23,27,30-31,35,39H,4,7-8,13-14,20,22H2,1-2H3,(H,36,40)(H,37,41)/t23-,30-,31+/m0/s1
• InChIKey: FPRUVWLYPRNZSM-IZDARVJKSA-N
• XLogP: 4.57
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.23
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 10054920) is 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The canonical SMILES for 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The InChIKey is FPRUVWLYPRNZSM-IZDARVJKSA-N. The full InChI is InChI=1S/C33H41ClN4O5S/c1-23(32(40)36-27-13-7-4-8-14-27)35-22-31(39)30(20-24-10-5-3-6-11-24)37-33(41)25-12-9-15-29(21-25)38(44(2,42)43)28-18-16-26(34)17-19-28/h3,5-6,9-12,15-19,21,23,27,30-31,35,39H,4,7-8,13-14,20,22H2,1-2H3,(H,36,40)(H,37,41)/t23-,30-,31+/m0/s1.

What are the key properties of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 641.23 g/mol, XLogP of 4.57, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 10054920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).