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

C29H47ClN4O4S — CID 69359898

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

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride (PubChem CID 69359898) has the molecular formula C29H47ClN4O4S and a molecular weight of 583.24 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride
• PubChem CID: 69359898
• Molecular Formula: C29H47ClN4O4S
• Molecular Weight: 583.24 g/mol
• Exact Mass: 582.30
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)C(C)(C)C)cc(N2CCCCS2(O)O)c1.Cl
• InChI: InChI=1S/C29H46N4O4S.ClH/c1-6-30-24-17-23(18-25(19-24)33-14-10-11-15-38(33,36)37)28(35)32-26(16-22-12-8-7-9-13-22)27(34)20-31-21(2)29(3,4)5;/h7-9,12-13,17-19,21,26-27,30-31,34,36-37H,6,10-11,14-16,20H2,1-5H3,(H,32,35);1H/t21-,26+,27-;/m1./s1
• InChIKey: QNCYAXXIQQBLLA-IYDLQJLLSA-N
• XLogP: 5.53
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.24
LogP ≤ 5	5.53
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)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride (CID 69359898) is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride.

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

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

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

The InChIKey is QNCYAXXIQQBLLA-IYDLQJLLSA-N. The full InChI is InChI=1S/C29H46N4O4S.ClH/c1-6-30-24-17-23(18-25(19-24)33-14-10-11-15-38(33,36)37)28(35)32-26(16-22-12-8-7-9-13-22)27(34)20-31-21(2)29(3,4)5;/h7-9,12-13,17-19,21,26-27,30-31,34,36-37H,6,10-11,14-16,20H2,1-5H3,(H,32,35);1H/t21-,26+,27-;/m1./s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride has a molecular weight of 583.24 g/mol, XLogP of 5.53, 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)-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide;hydrochloride is sourced from PubChem (CID 69359898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).