tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H58N6O9 — CID 138604758

About tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 138604758) has the molecular formula C50H58N6O9 and a molecular weight of 887.05 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 138604758
• Molecular Formula: C50H58N6O9
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.43
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(CC(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)ccc3o2)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C50H58N6O9/c1-8-27-55(45(59)42(33-16-11-9-12-17-33)53-47(61)64-49(2,3)4)31-41(57)51-36-23-21-32(22-24-36)40-30-35-29-37(25-26-39(35)63-40)52-44(58)38-20-15-28-56(38)46(60)43(34-18-13-10-14-19-34)54-48(62)65-50(5,6)7/h9-14,16-19,21-26,29-30,38,42-43H,8,15,20,27-28,31H2,1-7H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t38-,42-,43-/m0/s1
• InChIKey: OZIDWGRZTDBSHZ-LWIABUBXSA-N
• XLogP: 8.74
• TPSA: 188.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 138604758) is tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCN(CC(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)ccc3o2)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is OZIDWGRZTDBSHZ-LWIABUBXSA-N. The full InChI is InChI=1S/C50H58N6O9/c1-8-27-55(45(59)42(33-16-11-9-12-17-33)53-47(61)64-49(2,3)4)31-41(57)51-36-23-21-32(22-24-36)40-30-35-29-37(25-26-39(35)63-40)52-44(58)38-20-15-28-56(38)46(60)43(34-18-13-10-14-19-34)54-48(62)65-50(5,6)7/h9-14,16-19,21-26,29-30,38,42-43H,8,15,20,27-28,31H2,1-7H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t38-,42-,43-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 887.05 g/mol, XLogP of 8.74, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 138604758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).