3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide

C29H42N6O4S — CID 69358367

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (PubChem CID 69358367) has the molecular formula C29H42N6O4S and a molecular weight of 570.76 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• PubChem CID: 69358367
• Molecular Formula: C29H42N6O4S
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.30
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C29H42N6O4S/c1-3-31-25-15-24(16-26(17-25)35-12-8-9-13-40(35,38)39)29(37)33-27(14-22-10-6-5-7-11-22)28(36)20-30-18-23-19-32-34(4-2)21-23/h5-7,10-11,15-17,19,21,27-28,30-31,36,38-39H,3-4,8-9,12-14,18,20H2,1-2H3,(H,33,37)/t27-,28-/m0/s1
• InChIKey: HJWXKQITYQGCDS-NSOVKSMOSA-N
• XLogP: 4.09
• TPSA: 134.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide (CID 69358367) is 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide.

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

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(O)O)c1.

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

The InChIKey is HJWXKQITYQGCDS-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H42N6O4S/c1-3-31-25-15-24(16-26(17-25)35-12-8-9-13-40(35,38)39)29(37)33-27(14-22-10-6-5-7-11-22)28(36)20-30-18-23-19-32-34(4-2)21-23/h5-7,10-11,15-17,19,21,27-28,30-31,36,38-39H,3-4,8-9,12-14,18,20H2,1-2H3,(H,33,37)/t27-,28-/m0/s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)-N-[(2S,3S)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide has a molecular weight of 570.76 g/mol, XLogP of 4.09, 13 rotatable bonds, 6 hydrogen bond donors, and 9 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-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 69358367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).