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

C28H43ClN4O4S — CID 69356688

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride (PubChem CID 69356688) has the molecular formula C28H43ClN4O4S and a molecular weight of 567.20 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride
• PubChem CID: 69356688
• Molecular Formula: C28H43ClN4O4S
• Molecular Weight: 567.20 g/mol
• Exact Mass: 566.27
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2(CC)CC2)cc(N2CCCCS2(O)O)c1.Cl
• InChI: InChI=1S/C28H42N4O4S.ClH/c1-3-28(12-13-28)30-20-26(33)25(16-21-10-6-5-7-11-21)31-27(34)22-17-23(29-4-2)19-24(18-22)32-14-8-9-15-37(32,35)36;/h5-7,10-11,17-19,25-26,29-30,33,35-36H,3-4,8-9,12-16,20H2,1-2H3,(H,31,34);1H/t25-,26-;/m0./s1
• InChIKey: UCFLELMSPNQSOV-CCQIZPNASA-N
• XLogP: 5.04
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.20
LogP ≤ 5	5.04
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)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride (CID 69356688) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride.

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

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2(CC)CC2)cc(N2CCCCS2(O)O)c1.Cl.

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

The InChIKey is UCFLELMSPNQSOV-CCQIZPNASA-N. The full InChI is InChI=1S/C28H42N4O4S.ClH/c1-3-28(12-13-28)30-20-26(33)25(16-21-10-6-5-7-11-21)31-27(34)22-17-23(29-4-2)19-24(18-22)32-14-8-9-15-37(32,35)36;/h5-7,10-11,17-19,25-26,29-30,33,35-36H,3-4,8-9,12-16,20H2,1-2H3,(H,31,34);1H/t25-,26-;/m0./s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride has a molecular weight of 567.20 g/mol, XLogP of 5.04, 12 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)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylcyclopropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69356688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).