3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide

C27H42N4O4S — CID 69359284

About 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 69359284) has the molecular formula C27H42N4O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 69359284
• Molecular Formula: C27H42N4O4S
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.29
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NC(C)C)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C27H42N4O4S/c1-19(2)28-18-26(32)25(14-21-10-6-5-7-11-21)30-27(33)22-15-23(29-20(3)4)17-24(16-22)31-12-8-9-13-36(31,34)35/h5-7,10-11,15-17,19-20,25-26,28-29,32,34-35H,8-9,12-14,18H2,1-4H3,(H,30,33)/t25-,26+/m0/s1
• InChIKey: OSGRGMSKYVSMMN-IZZNHLLZSA-N
• XLogP: 4.47
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide (CID 69359284) is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(NC(C)C)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide?

The InChIKey is OSGRGMSKYVSMMN-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H42N4O4S/c1-19(2)28-18-26(32)25(14-21-10-6-5-7-11-21)30-27(33)22-15-23(29-20(3)4)17-24(16-22)31-12-8-9-13-36(31,34)35/h5-7,10-11,15-17,19-20,25-26,28-29,32,34-35H,8-9,12-14,18H2,1-4H3,(H,30,33)/t25-,26+/m0/s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide?

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 518.72 g/mol, XLogP of 4.47, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 69359284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).