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

C29H44N4O4S — CID 69358013

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69358013) has the molecular formula C29H44N4O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)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-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69358013
• Molecular Formula: C29H44N4O4S
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.31
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CC)CCC2)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C29H44N4O4S/c1-3-29(13-10-14-29)31-21-27(34)26(17-22-11-6-5-7-12-22)32-28(35)23-18-24(30-4-2)20-25(19-23)33-15-8-9-16-38(33,36)37/h5-7,11-12,18-20,26-27,30-31,34,36-37H,3-4,8-10,13-17,21H2,1-2H3,(H,32,35)/t26-,27+/m0/s1
• InChIKey: OQQPQMZAONUFLS-RRPNLBNLSA-N
• XLogP: 5.01
• 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	544.76
LogP ≤ 5	5.01
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-ethylcyclobutyl)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-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69358013) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)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-ethylcyclobutyl)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-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(CC)CCC2)cc(N2CCCCS2(O)O)c1.

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

The InChIKey is OQQPQMZAONUFLS-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H44N4O4S/c1-3-29(13-10-14-29)31-21-27(34)26(17-22-11-6-5-7-12-22)32-28(35)23-18-24(30-4-2)20-25(19-23)33-15-8-9-16-38(33,36)37/h5-7,11-12,18-20,26-27,30-31,34,36-37H,3-4,8-10,13-17,21H2,1-2H3,(H,32,35)/t26-,27+/m0/s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 544.76 g/mol, XLogP of 5.01, 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-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69358013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).