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

C29H46N4O4S — CID 69359666

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

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide (PubChem CID 69359666) has the molecular formula C29H46N4O4S and a molecular weight of 546.78 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
• PubChem CID: 69359666
• Molecular Formula: C29H46N4O4S
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.32
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(C)(C)C)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C29H46N4O4S/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)/t21-,26-,27+/m0/s1
• InChIKey: YJWREYOPEUNJOS-NJTBCWBZSA-N
• XLogP: 5.11
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	5.11
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-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide (CID 69359666) is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide.

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

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

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

The InChIKey is YJWREYOPEUNJOS-NJTBCWBZSA-N. The full InChI is InChI=1S/C29H46N4O4S/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)/t21-,26-,27+/m0/s1.

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

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide has a molecular weight of 546.78 g/mol, XLogP of 5.11, 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-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylamino)benzamide is sourced from PubChem (CID 69359666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).