3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride

C32H49ClN4O4S — CID 69360762

About 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride (PubChem CID 69360762) has the molecular formula C32H49ClN4O4S and a molecular weight of 621.29 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride
• PubChem CID: 69360762
• Molecular Formula: C32H49ClN4O4S
• Molecular Weight: 621.29 g/mol
• Exact Mass: 620.32
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CCCC(C)C)CC2)cc(N2CCCCS2(=O)=O)c1.Cl
• InChI: InChI=1S/C32H48N4O4S.ClH/c1-4-33-27-20-26(21-28(22-27)36-17-8-9-18-41(36,39)40)31(38)35-29(19-25-12-6-5-7-13-25)30(37)23-34-32(15-16-32)14-10-11-24(2)3;/h5-7,12-13,20-22,24,29-30,33-34,37H,4,8-11,14-19,23H2,1-3H3,(H,35,38);1H/t29-,30+;/m0./s1
• InChIKey: HEKKFZKPJQOEBO-XCCPJCIBSA-N
• XLogP: 5.12
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.29
LogP ≤ 5	5.12
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-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride (CID 69360762) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride.

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

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CCCC(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-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride?

The InChIKey is HEKKFZKPJQOEBO-XCCPJCIBSA-N. The full InChI is InChI=1S/C32H48N4O4S.ClH/c1-4-33-27-20-26(21-28(22-27)36-17-8-9-18-41(36,39)40)31(38)35-29(19-25-12-6-5-7-13-25)30(37)23-34-32(15-16-32)14-10-11-24(2)3;/h5-7,12-13,20-22,24,29-30,33-34,37H,4,8-11,14-19,23H2,1-3H3,(H,35,38);1H/t29-,30+;/m0./s1.

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

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride has a molecular weight of 621.29 g/mol, XLogP of 5.12, 15 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-4-[[1-(4-methylpentyl)cyclopropyl]amino]-1-phenylbutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69360762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).