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

C34H44N4O6S — CID 10461757

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

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide (PubChem CID 10461757) has the molecular formula C34H44N4O6S and a molecular weight of 636.82 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide
• PubChem CID: 10461757
• Molecular Formula: C34H44N4O6S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.30
• IUPAC Name: N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide
• SMILES: COc1cccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1
• InChI: InChI=1S/C34H44N4O6S/c1-24(33(40)36-27-15-8-5-9-16-27)35-23-32(39)31(20-25-12-6-4-7-13-25)37-34(41)26-14-10-17-28(21-26)38(45(3,42)43)29-18-11-19-30(22-29)44-2/h4,6-7,10-14,17-19,21-22,24,27,31-32,35,39H,5,8-9,15-16,20,23H2,1-3H3,(H,36,40)(H,37,41)/t24-,31-,32+/m0/s1
• InChIKey: FRUZRFQTENRJJT-JPBRBXQBSA-N
• XLogP: 3.92
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide (CID 10461757) is N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide is COc1cccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1.

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

The InChIKey is FRUZRFQTENRJJT-JPBRBXQBSA-N. The full InChI is InChI=1S/C34H44N4O6S/c1-24(33(40)36-27-15-8-5-9-16-27)35-23-32(39)31(20-25-12-6-4-7-13-25)37-34(41)26-14-10-17-28(21-26)38(45(3,42)43)29-18-11-19-30(22-29)44-2/h4,6-7,10-14,17-19,21-22,24,27,31-32,35,39H,5,8-9,15-16,20,23H2,1-3H3,(H,36,40)(H,37,41)/t24-,31-,32+/m0/s1.

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

N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide has a molecular weight of 636.82 g/mol, XLogP of 3.92, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3-methoxy-N-methylsulfonylanilino)benzamide is sourced from PubChem (CID 10461757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).