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

C30H34N2O11 — CID 59879380

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

[(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59879380) has the molecular formula C30H34N2O11 and a molecular weight of 598.61 g/mol. Its IUPAC name is [(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59879380
• Molecular Formula: C30H34N2O11
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.22
• IUPAC Name: [(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: C=CCOC(=O)Oc1c(OC)ccnc1C(=O)NC1COC(=O)[C@H](Cc2ccccc2)C(OC(=O)C(C)C)[C@H](C)OC1=O
• InChI: InChI=1S/C30H34N2O11/c1-6-14-39-30(37)43-25-22(38-5)12-13-31-23(25)26(33)32-21-16-40-28(35)20(15-19-10-8-7-9-11-19)24(18(4)41-29(21)36)42-27(34)17(2)3/h6-13,17-18,20-21,24H,1,14-16H2,2-5H3,(H,32,33)/t18-,20+,21?,24?/m0/s1
• InChIKey: IFIRDOONLVPYFO-KVPPQJBQSA-N
• XLogP: 2.81
• 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	598.61
LogP ≤ 5	2.81
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59879380) is [(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-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-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is C=CCOC(=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-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is IFIRDOONLVPYFO-KVPPQJBQSA-N. The full InChI is InChI=1S/C30H34N2O11/c1-6-14-39-30(37)43-25-22(38-5)12-13-31-23(25)26(33)32-21-16-40-28(35)20(15-19-10-8-7-9-11-19)24(18(4)41-29(21)36)42-27(34)17(2)3/h6-13,17-18,20-21,24H,1,14-16H2,2-5H3,(H,32,33)/t18-,20+,21?,24?/m0/s1.

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

[(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 598.61 g/mol, XLogP of 2.81, 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-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59879380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).