N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide

C29H43ClN4O4S — CID 69360008

About N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69360008) has the molecular formula C29H43ClN4O4S and a molecular weight of 579.21 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69360008
• Molecular Formula: C29H43ClN4O4S
• Molecular Weight: 579.21 g/mol
• Exact Mass: 578.27
• IUPAC Name: N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C29H43ClN4O4S/c1-2-31-25-17-22(18-26(19-25)34-13-6-7-14-39(34,37)38)29(36)33-27(16-21-9-8-10-23(30)15-21)28(35)20-32-24-11-4-3-5-12-24/h8-10,15,17-19,24,27-28,31-32,35,37-38H,2-7,11-14,16,20H2,1H3,(H,33,36)/t27-,28+/m0/s1
• InChIKey: ILDPPLWSZAKUQU-WUFINQPMSA-N
• XLogP: 5.66
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.21
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (CID 69360008) is N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The InChIKey is ILDPPLWSZAKUQU-WUFINQPMSA-N. The full InChI is InChI=1S/C29H43ClN4O4S/c1-2-31-25-17-22(18-26(19-25)34-13-6-7-14-39(34,37)38)29(36)33-27(16-21-9-8-10-23(30)15-21)28(35)20-32-24-11-4-3-5-12-24/h8-10,15,17-19,24,27-28,31-32,35,37-38H,2-7,11-14,16,20H2,1H3,(H,33,36)/t27-,28+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 579.21 g/mol, XLogP of 5.66, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69360008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).