benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C36H41N3O6 — CID 58726234

About benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726234) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58726234
• Molecular Formula: C36H41N3O6
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.30
• IUPAC Name: benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)Cc2ccccc2C1
• InChI: InChI=1S/C36H41N3O6/c1-35(2,3)45-34(43)38-36(22-27-17-10-11-18-28(27)23-36)33(42)37-29(21-25-13-6-4-7-14-25)31(40)39-20-12-19-30(39)32(41)44-24-26-15-8-5-9-16-26/h4-11,13-18,29-30H,12,19-24H2,1-3H3,(H,37,42)(H,38,43)/t29-,30+/m0/s1
• InChIKey: AXVXDCXCWLHRHM-XZWHSSHBSA-N
• XLogP: 4.51
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 58726234) is benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)Cc2ccccc2C1.

What is the InChIKey of benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is AXVXDCXCWLHRHM-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-35(2,3)45-34(43)38-36(22-27-17-10-11-18-28(27)23-36)33(42)37-29(21-25-13-6-4-7-14-25)31(40)39-20-12-19-30(39)32(41)44-24-26-15-8-5-9-16-26/h4-11,13-18,29-30H,12,19-24H2,1-3H3,(H,37,42)(H,38,43)/t29-,30+/m0/s1.

What are the key properties of benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-1-[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).