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

C33H42N4O5S — CID 70346255

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

N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide (PubChem CID 70346255) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
• PubChem CID: 70346255
• Molecular Formula: C33H42N4O5S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide
• SMILES: CC(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24?,30-,31+/m0/s1
• InChIKey: PSSKPAZTPVDDNS-VHHLQSIKSA-N
• XLogP: 3.91
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide (CID 70346255) is N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide is CC(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1.

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

The InChIKey is PSSKPAZTPVDDNS-VHHLQSIKSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-24(32(39)35-27-16-8-4-9-17-27)34-23-31(38)30(21-25-13-6-3-7-14-25)36-33(40)26-15-12-20-29(22-26)37(43(2,41)42)28-18-10-5-11-19-28/h3,5-7,10-15,18-20,22,24,27,30-31,34,38H,4,8-9,16-17,21,23H2,1-2H3,(H,35,39)(H,36,40)/t24?,30-,31+/m0/s1.

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

N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide has a molecular weight of 606.79 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 70346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).