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

C30H36N2O11 — CID 146594582

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

[(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 146594582) has the molecular formula C30H36N2O11 and a molecular weight of 600.62 g/mol. Its IUPAC name is [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 146594582
• Molecular Formula: C30H36N2O11
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.23
• IUPAC Name: [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-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(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)OC(C)=O
• InChI: InChI=1S/C30H36N2O11/c1-16(2)28(35)43-25-17(3)40-30(37)22(15-39-29(36)21(25)14-20-10-8-7-9-11-20)32-27(34)24-26(23(38-6)12-13-31-24)42-19(5)41-18(4)33/h7-13,16-17,19,21-22,25H,14-15H2,1-6H3,(H,32,34)/t17-,19?,21+,22-,25?/m0/s1
• InChIKey: MMEFVNFDTBIAKK-OFCDWDSKSA-N
• XLogP: 2.39
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 146594582) is [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

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

The canonical SMILES for [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-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(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)OC(C)=O.

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

The InChIKey is MMEFVNFDTBIAKK-OFCDWDSKSA-N. The full InChI is InChI=1S/C30H36N2O11/c1-16(2)28(35)43-25-17(3)40-30(37)22(15-39-29(36)21(25)14-20-10-8-7-9-11-20)32-27(34)24-26(23(38-6)12-13-31-24)42-19(5)41-18(4)33/h7-13,16-17,19,21-22,25H,14-15H2,1-6H3,(H,32,34)/t17-,19?,21+,22-,25?/m0/s1.

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

[(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 600.62 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 146594582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).