(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

C40H44N6O6S — CID 135123581

About (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 135123581) has the molecular formula C40H44N6O6S and a molecular weight of 736.90 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 135123581
• Molecular Formula: C40H44N6O6S
• Molecular Weight: 736.90 g/mol
• Exact Mass: 736.30
• IUPAC Name: (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)ccc2C)S(=O)(=O)c2cccnc2O1
• InChI: InChI=1S/C40H44N6O6S/c1-6-32-23-44(53(49,50)35-14-11-19-41-38(35)52-32)22-30-21-29(16-15-25(30)3)36(33-17-18-34-37(26(33)4)42-43-45(34)7-2)27(5)39(47)46-31(24-51-40(46)48)20-28-12-9-8-10-13-28/h8-19,21,27,31-32,36H,6-7,20,22-24H2,1-5H3/t27?,31-,32-,36?/m1/s1
• InChIKey: YNRDGKPWMYOXAK-MFCISPLZSA-N
• XLogP: 6.18
• TPSA: 136.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.90
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one (CID 135123581) is (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is CC[C@@H]1CN(Cc2cc(C(c3ccc4c(nnn4CC)c3C)C(C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)ccc2C)S(=O)(=O)c2cccnc2O1.

What is the InChIKey of (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is YNRDGKPWMYOXAK-MFCISPLZSA-N. The full InChI is InChI=1S/C40H44N6O6S/c1-6-32-23-44(53(49,50)35-14-11-19-41-38(35)52-32)22-30-21-29(16-15-25(30)3)36(33-17-18-34-37(26(33)4)42-43-45(34)7-2)27(5)39(47)46-31(24-51-40(46)48)20-28-12-9-8-10-13-28/h8-19,21,27,31-32,36H,6-7,20,22-24H2,1-5H3/t27?,31-,32-,36?/m1/s1.

What are the key properties of (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one?

(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 736.90 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135123581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).