[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C33H36N2O9S — CID 59989555

About [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59989555) has the molecular formula C33H36N2O9S and a molecular weight of 636.72 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59989555
• Molecular Formula: C33H36N2O9S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.21
• IUPAC Name: [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCSc1ccccc1
• InChI: InChI=1S/C33H36N2O9S/c1-20(2)31(37)44-28-21(3)43-33(39)25(18-41-32(38)24(28)17-22-11-7-5-8-12-22)35-30(36)27-29(26(40-4)15-16-34-27)42-19-45-23-13-9-6-10-14-23/h5-16,20-21,24-25,28H,17-19H2,1-4H3,(H,35,36)/t21-,24+,25-,28-/m0/s1
• InChIKey: MNHIRVBSFACQRT-VHOQWXFLSA-N
• XLogP: 4.23
• TPSA: 139.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59989555) is [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCSc1ccccc1.

What is the InChIKey of [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is MNHIRVBSFACQRT-VHOQWXFLSA-N. The full InChI is InChI=1S/C33H36N2O9S/c1-20(2)31(37)44-28-21(3)43-33(39)25(18-41-32(38)24(28)17-22-11-7-5-8-12-22)35-30(36)27-29(26(40-4)15-16-34-27)42-19-45-23-13-9-6-10-14-23/h5-16,20-21,24-25,28H,17-19H2,1-4H3,(H,35,36)/t21-,24+,25-,28-/m0/s1.

What are the key properties of [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 636.72 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59989555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).