3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride

C29H43ClN4O4S — CID 69361591

About 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride (PubChem CID 69361591) has the molecular formula C29H43ClN4O4S and a molecular weight of 579.21 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride
• PubChem CID: 69361591
• Molecular Formula: C29H43ClN4O4S
• Molecular Weight: 579.21 g/mol
• Exact Mass: 578.27
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(C(C)C)CC2)cc(N2CCCCS2(=O)=O)c1.Cl
• InChI: InChI=1S/C29H42N4O4S.ClH/c1-4-30-24-17-23(18-25(19-24)33-14-8-9-15-38(33,36)37)28(35)32-26(16-22-10-6-5-7-11-22)27(34)20-31-29(12-13-29)21(2)3;/h5-7,10-11,17-19,21,26-27,30-31,34H,4,8-9,12-16,20H2,1-3H3,(H,32,35);1H/t26-,27+;/m0./s1
• InChIKey: XKWZMTRMUYYFMO-MFHXMFJOSA-N
• XLogP: 3.95
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.21
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride (CID 69361591) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(C(C)C)CC2)cc(N2CCCCS2(=O)=O)c1.Cl.

What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride?

The InChIKey is XKWZMTRMUYYFMO-MFHXMFJOSA-N. The full InChI is InChI=1S/C29H42N4O4S.ClH/c1-4-30-24-17-23(18-25(19-24)33-14-8-9-15-38(33,36)37)28(35)32-26(16-22-10-6-5-7-11-22)27(34)20-31-29(12-13-29)21(2)3;/h5-7,10-11,17-19,21,26-27,30-31,34H,4,8-9,12-16,20H2,1-3H3,(H,32,35);1H/t26-,27+;/m0./s1.

What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride?

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride has a molecular weight of 579.21 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propan-2-ylcyclopropyl)amino]butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69361591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).