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

C34H35ClN2O11 — CID 59879376

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

[(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59879376) has the molecular formula C34H35ClN2O11 and a molecular weight of 683.11 g/mol. Its IUPAC name is [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59879376
• Molecular Formula: C34H35ClN2O11
• Molecular Weight: 683.11 g/mol
• Exact Mass: 682.19
• IUPAC Name: [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)OCc1ccccc1Cl
• InChI: InChI=1S/C34H35ClN2O11/c1-19(2)31(39)47-28-20(3)46-33(41)25(18-44-32(40)23(28)16-21-10-6-5-7-11-21)37-30(38)27-29(26(43-4)14-15-36-27)48-34(42)45-17-22-12-8-9-13-24(22)35/h5-15,19-20,23,25,28H,16-18H2,1-4H3,(H,37,38)/t20-,23+,25?,28?/m0/s1
• InChIKey: XIWOSYITTVBCCP-ZZOZLAFJSA-N
• XLogP: 4.47
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.11
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59879376) is [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

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

The canonical SMILES for [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)OCc1ccccc1Cl.

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

The InChIKey is XIWOSYITTVBCCP-ZZOZLAFJSA-N. The full InChI is InChI=1S/C34H35ClN2O11/c1-19(2)31(39)47-28-20(3)46-33(41)25(18-44-32(40)23(28)16-21-10-6-5-7-11-21)37-30(38)27-29(26(43-4)14-15-36-27)48-34(42)45-17-22-12-8-9-13-24(22)35/h5-15,19-20,23,25,28H,16-18H2,1-4H3,(H,37,38)/t20-,23+,25?,28?/m0/s1.

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

[(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 683.11 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8R)-8-benzyl-3-[[3-[(2-chlorophenyl)methoxycarbonyloxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59879376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).