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

C29H44Cl2N4O4S — CID 69359248

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

N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride (PubChem CID 69359248) has the molecular formula C29H44Cl2N4O4S and a molecular weight of 615.67 g/mol. Its IUPAC name is N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
• PubChem CID: 69359248
• Molecular Formula: C29H44Cl2N4O4S
• Molecular Weight: 615.67 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(O)O)c1.Cl
• InChI: InChI=1S/C29H43ClN4O4S.ClH/c1-2-31-25-17-22(18-26(19-25)34-14-6-7-15-39(34,37)38)29(36)33-27(16-21-10-12-23(30)13-11-21)28(35)20-32-24-8-4-3-5-9-24;/h10-13,17-19,24,27-28,31-32,35,37-38H,2-9,14-16,20H2,1H3,(H,33,36);1H/t27-,28+;/m0./s1
• InChIKey: VRODVQODZMHDSN-DUZWKJOOSA-N
• XLogP: 6.08
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride (CID 69359248) is N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride.

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

The canonical SMILES for N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(O)O)c1.Cl.

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

The InChIKey is VRODVQODZMHDSN-DUZWKJOOSA-N. The full InChI is InChI=1S/C29H43ClN4O4S.ClH/c1-2-31-25-17-22(18-26(19-25)34-14-6-7-15-39(34,37)38)29(36)33-27(16-21-10-12-23(30)13-11-21)28(35)20-32-24-8-4-3-5-9-24;/h10-13,17-19,24,27-28,31-32,35,37-38H,2-9,14-16,20H2,1H3,(H,33,36);1H/t27-,28+;/m0./s1.

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

N-[(2S,3R)-1-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride has a molecular weight of 615.67 g/mol, XLogP of 6.08, 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-(4-chlorophenyl)-4-(cyclohexylamino)-3-hydroxybutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride is sourced from PubChem (CID 69359248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).