benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate

C36H59N3O8 — CID 170255486

About benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate

benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate (PubChem CID 170255486) has the molecular formula C36H59N3O8 and a molecular weight of 661.88 g/mol. Its IUPAC name is benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
• PubChem CID: 170255486
• Molecular Formula: C36H59N3O8
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.43
• IUPAC Name: benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C36H59N3O8/c1-12-24(4)31(38(9)33(41)30(23(2)3)37-35(43)47-36(6,7)8)28(44-10)21-29(40)39-20-16-19-27(39)32(45-11)25(5)34(42)46-22-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-28,30-32H,12,16,19-22H2,1-11H3,(H,37,43)/t24-,25+,27-,28+,30-,31-,32+/m0/s1
• InChIKey: UVHXICDEOHOXLL-WLBXHHTISA-N
• XLogP: 5.20
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The IUPAC name of benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate (CID 170255486) is benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate.

What is the SMILES notation for benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The canonical SMILES for benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)OCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

The InChIKey is UVHXICDEOHOXLL-WLBXHHTISA-N. The full InChI is InChI=1S/C36H59N3O8/c1-12-24(4)31(38(9)33(41)30(23(2)3)37-35(43)47-36(6,7)8)28(44-10)21-29(40)39-20-16-19-27(39)32(45-11)25(5)34(42)46-22-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-28,30-32H,12,16,19-22H2,1-11H3,(H,37,43)/t24-,25+,27-,28+,30-,31-,32+/m0/s1.

What are the key properties of benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate?

benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate has a molecular weight of 661.88 g/mol, XLogP of 5.20, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 170255486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).