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

C27H41ClN4O4S — CID 69360455

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

N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride (PubChem CID 69360455) has the molecular formula C27H41ClN4O4S and a molecular weight of 553.17 g/mol. Its IUPAC name is N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
• PubChem CID: 69360455
• Molecular Formula: C27H41ClN4O4S
• Molecular Weight: 553.17 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)CC)cc(N2CCCCS2(=O)=O)c1.Cl
• InChI: InChI=1S/C27H40N4O4S.ClH/c1-4-20(3)29-19-26(32)25(15-21-11-7-6-8-12-21)30-27(33)22-16-23(28-5-2)18-24(17-22)31-13-9-10-14-36(31,34)35;/h6-8,11-12,16-18,20,25-26,28-29,32H,4-5,9-10,13-15,19H2,1-3H3,(H,30,33);1H/t20?,25-,26+;/m0./s1
• InChIKey: HXLIRYLDFXFMBK-IBMNHQNCSA-N
• XLogP: 3.56
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.17
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride (CID 69360455) is N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride.

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

The canonical SMILES for N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)CC)cc(N2CCCCS2(=O)=O)c1.Cl.

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

The InChIKey is HXLIRYLDFXFMBK-IBMNHQNCSA-N. The full InChI is InChI=1S/C27H40N4O4S.ClH/c1-4-20(3)29-19-26(32)25(15-21-11-7-6-8-12-21)30-27(33)22-16-23(28-5-2)18-24(17-22)31-13-9-10-14-36(31,34)35;/h6-8,11-12,16-18,20,25-26,28-29,32H,4-5,9-10,13-15,19H2,1-3H3,(H,30,33);1H/t20?,25-,26+;/m0./s1.

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

N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride has a molecular weight of 553.17 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(butan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride is sourced from PubChem (CID 69360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).