3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride

C29H47ClN4O5S — CID 69359160

About 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride (PubChem CID 69359160) has the molecular formula C29H47ClN4O5S and a molecular weight of 599.24 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride
• PubChem CID: 69359160
• Molecular Formula: C29H47ClN4O5S
• Molecular Weight: 599.24 g/mol
• Exact Mass: 598.30
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNC(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1.Cl
• InChI: InChI=1S/C29H46N4O5S.ClH/c1-5-30-24-16-23(17-25(18-24)33-13-6-7-15-39(33,36)37)29(35)32-27(19-26-12-9-14-38-26)28(34)20-31-22(4)11-8-10-21(2)3;/h9,12,14,16-18,21-22,27-28,30-31,34H,5-8,10-11,13,15,19-20H2,1-4H3,(H,32,35);1H/t22?,27-,28+;/m0./s1
• InChIKey: REJYVSPQTGAOGE-HQPWDHSESA-N
• XLogP: 4.57
• TPSA: 123.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride (CID 69359160) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride.

What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride?

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNC(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1.Cl.

What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride?

The InChIKey is REJYVSPQTGAOGE-HQPWDHSESA-N. The full InChI is InChI=1S/C29H46N4O5S.ClH/c1-5-30-24-16-23(17-25(18-24)33-13-6-7-15-39(33,36)37)29(35)32-27(19-26-12-9-14-38-26)28(34)20-31-22(4)11-8-10-21(2)3;/h9,12,14,16-18,21-22,27-28,30-31,34H,5-8,10-11,13,15,19-20H2,1-4H3,(H,32,35);1H/t22?,27-,28+;/m0./s1.

What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride?

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride has a molecular weight of 599.24 g/mol, XLogP of 4.57, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-1-(furan-2-yl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69359160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).