methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate

C31H41N5O6S — CID 69424485

About methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate

methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 69424485) has the molecular formula C31H41N5O6S and a molecular weight of 611.77 g/mol. Its IUPAC name is methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate
• PubChem CID: 69424485
• Molecular Formula: C31H41N5O6S
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.28
• IUPAC Name: methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C(=O)OC)c2)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H41N5O6S/c1-3-34-26-15-24(16-27(17-26)36-11-7-8-12-43(36,40)41)30(38)35-28(14-22-9-5-4-6-10-22)29(37)21-33-19-23-13-25(20-32-18-23)31(39)42-2/h4-6,9-10,13,15-18,20,28-29,33-34,37,40-41H,3,7-8,11-12,14,19,21H2,1-2H3,(H,35,38)/t28-,29+/m0/s1
• InChIKey: BVLQHENEMIBAQZ-URLMMPGGSA-N
• XLogP: 4.06
• TPSA: 156.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate (CID 69424485) is methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C(=O)OC)c2)cc(N2CCCCS2(O)O)c1.

What is the InChIKey of methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate?

The InChIKey is BVLQHENEMIBAQZ-URLMMPGGSA-N. The full InChI is InChI=1S/C31H41N5O6S/c1-3-34-26-15-24(16-27(17-26)36-11-7-8-12-43(36,40)41)30(38)35-28(14-22-9-5-4-6-10-22)29(37)21-33-19-23-13-25(20-32-18-23)31(39)42-2/h4-6,9-10,13,15-18,20,28-29,33-34,37,40-41H,3,7-8,11-12,14,19,21H2,1-2H3,(H,35,38)/t28-,29+/m0/s1.

What are the key properties of methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate?

methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 611.77 g/mol, XLogP of 4.06, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[(2R,3S)-3-[[3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 69424485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).