[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C37H35Cl2N3O11 — CID 59879436

About [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 59879436) has the molecular formula C37H35Cl2N3O11 and a molecular weight of 768.60 g/mol. Its IUPAC name is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• PubChem CID: 59879436
• Molecular Formula: C37H35Cl2N3O11
• Molecular Weight: 768.60 g/mol
• Exact Mass: 767.16
• IUPAC Name: [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
• InChI: InChI=1S/C37H35Cl2N3O11/c1-18(2)34(44)51-31-20(4)50-36(46)25(17-49-35(45)22(31)16-21-10-7-6-8-11-21)41-33(43)30-32(26(48-5)14-15-40-30)52-37(47)27-19(3)53-42-29(27)28-23(38)12-9-13-24(28)39/h6-15,18,20,22,25,31H,16-17H2,1-5H3,(H,41,43)/t20-,22+,25?,31?/m0/s1
• InChIKey: VPMHUDHJAHVKKS-YUIXIWNDSA-N
• XLogP: 5.59
• TPSA: 182.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 59879436) is [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is COc1ccnc(C(=O)NC2COC(=O)[C@H](Cc3ccccc3)C(OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.

What is the InChIKey of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

The InChIKey is VPMHUDHJAHVKKS-YUIXIWNDSA-N. The full InChI is InChI=1S/C37H35Cl2N3O11/c1-18(2)34(44)51-31-20(4)50-36(46)25(17-49-35(45)22(31)16-21-10-7-6-8-11-21)41-33(43)30-32(26(48-5)14-15-40-30)52-37(47)27-19(3)53-42-29(27)28-23(38)12-9-13-24(28)39/h6-15,18,20,22,25,31H,16-17H2,1-5H3,(H,41,43)/t20-,22+,25?,31?/m0/s1.

What are the key properties of [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?

[2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 768.60 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 59879436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).