benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H46IN3O9 — CID 11251279

About benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11251279) has the molecular formula C34H46IN3O9 and a molecular weight of 767.66 g/mol. Its IUPAC name is benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11251279
• Molecular Formula: C34H46IN3O9
• Molecular Weight: 767.66 g/mol
• Exact Mass: 767.23
• IUPAC Name: benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COC(=O)[C@H](C[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1)NC(=O)[C@H](Cc1cc(I)ccc1OC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46IN3O9/c1-21(2)45-28-15-14-24(35)16-23(28)17-26(37-31(41)47-33(3,4)5)29(39)36-27(30(40)43-8)18-25-19-38(34(6,7)46-25)32(42)44-20-22-12-10-9-11-13-22/h9-16,21,25-27H,17-20H2,1-8H3,(H,36,39)(H,37,41)/t25-,26+,27+/m1/s1
• InChIKey: NZIILSWMKMUQRJ-PVHODMMVSA-N
• XLogP: 5.34
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11251279) is benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@H](C[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1)NC(=O)[C@H](Cc1cc(I)ccc1OC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is NZIILSWMKMUQRJ-PVHODMMVSA-N. The full InChI is InChI=1S/C34H46IN3O9/c1-21(2)45-28-15-14-24(35)16-23(28)17-26(37-31(41)47-33(3,4)5)29(39)36-27(30(40)43-8)18-25-19-38(34(6,7)46-25)32(42)44-20-22-12-10-9-11-13-22/h9-16,21,25-27H,17-20H2,1-8H3,(H,36,39)(H,37,41)/t25-,26+,27+/m1/s1.

What are the key properties of benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 767.66 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R)-5-[(2S)-2-[[(2S)-3-(5-iodo-2-propan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11251279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).