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

C31H48N4O4S — CID 69357831

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69357831) has the molecular formula C31H48N4O4S and a molecular weight of 572.82 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69357831
• Molecular Formula: C31H48N4O4S
• Molecular Weight: 572.82 g/mol
• Exact Mass: 572.34
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CC)CCCCC2)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H48N4O4S/c1-3-31(15-9-6-10-16-31)33-23-29(36)28(19-24-13-7-5-8-14-24)34-30(37)25-20-26(32-4-2)22-27(21-25)35-17-11-12-18-40(35,38)39/h5,7-8,13-14,20-22,28-29,32-33,36,38-39H,3-4,6,9-12,15-19,23H2,1-2H3,(H,34,37)/t28-,29+/m0/s1
• InChIKey: PEZPODRIZRGMEJ-URLMMPGGSA-N
• XLogP: 5.79
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.82
LogP ≤ 5	5.79
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,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69357831) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

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

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CC)CCCCC2)cc(N2CCCCS2(O)O)c1.

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

The InChIKey is PEZPODRIZRGMEJ-URLMMPGGSA-N. The full InChI is InChI=1S/C31H48N4O4S/c1-3-31(15-9-6-10-16-31)33-23-29(36)28(19-24-13-7-5-8-14-24)34-30(37)25-20-26(32-4-2)22-27(21-25)35-17-11-12-18-40(35,38)39/h5,7-8,13-14,20-22,28-29,32-33,36,38-39H,3-4,6,9-12,15-19,23H2,1-2H3,(H,34,37)/t28-,29+/m0/s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 572.82 g/mol, XLogP of 5.79, 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,3R)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69357831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).