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

C35H46N2O11 — CID 59879383

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

[(6S,8R)-8-benzyl-3-[[3-(2-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59879383) has the molecular formula C35H46N2O11 and a molecular weight of 670.76 g/mol. Its IUPAC name is [(6S,8R)-8-benzyl-3-[[3-(2-ethylhexoxycarbonyloxy)-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-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59879383
• Molecular Formula: C35H46N2O11
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: [(6S,8R)-8-benzyl-3-[[3-(2-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: CCCCC(CC)COC(=O)Oc1c(OC)ccnc1C(=O)NC1COC(=O)[C@H](Cc2ccccc2)C(OC(=O)C(C)C)[C@H](C)OC1=O
• InChI: InChI=1S/C35H46N2O11/c1-7-9-13-23(8-2)19-45-35(42)48-30-27(43-6)16-17-36-28(30)31(38)37-26-20-44-33(40)25(18-24-14-11-10-12-15-24)29(22(5)46-34(26)41)47-32(39)21(3)4/h10-12,14-17,21-23,25-26,29H,7-9,13,18-20H2,1-6H3,(H,37,38)/t22-,23?,25+,26?,29?/m0/s1
• InChIKey: MWPKLXHFIXPRSC-MJIBJAGASA-N
• XLogP: 4.84
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	4.84
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-ethylhexoxycarbonyloxy)-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-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59879383) is [(6S,8R)-8-benzyl-3-[[3-(2-ethylhexoxycarbonyloxy)-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-ethylhexoxycarbonyloxy)-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-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCCCC(CC)COC(=O)Oc1c(OC)ccnc1C(=O)NC1COC(=O)[C@H](Cc2ccccc2)C(OC(=O)C(C)C)[C@H](C)OC1=O.

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

The InChIKey is MWPKLXHFIXPRSC-MJIBJAGASA-N. The full InChI is InChI=1S/C35H46N2O11/c1-7-9-13-23(8-2)19-45-35(42)48-30-27(43-6)16-17-36-28(30)31(38)37-26-20-44-33(40)25(18-24-14-11-10-12-15-24)29(22(5)46-34(26)41)47-32(39)21(3)4/h10-12,14-17,21-23,25-26,29H,7-9,13,18-20H2,1-6H3,(H,37,38)/t22-,23?,25+,26?,29?/m0/s1.

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

[(6S,8R)-8-benzyl-3-[[3-(2-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 670.76 g/mol, XLogP of 4.84, 14 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-ethylhexoxycarbonyloxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59879383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).