tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C50H56FN7O8 — CID 87173230

About tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 87173230) has the molecular formula C50H56FN7O8 and a molecular weight of 902.04 g/mol. Its IUPAC name is tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 87173230
• Molecular Formula: C50H56FN7O8
• Molecular Weight: 902.04 g/mol
• Exact Mass: 901.42
• IUPAC Name: tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)c(F)c2c1)c1ccccc1
• InChI: InChI=1S/C50H56FN7O8/c1-49(2,3)58(48(64)65)42(32-17-11-8-12-18-32)46(62)57-28-14-20-38(57)43(59)52-33-23-21-31(22-24-33)40-39(51)35-29-34(25-26-36(35)54-40)53-44(60)37-19-13-27-56(37)45(61)41(30-15-9-7-10-16-30)55-47(63)66-50(4,5)6/h7-12,15-18,21-26,29,37-38,41-42,54H,13-14,19-20,27-28H2,1-6H3,(H,52,59)(H,53,60)(H,55,63)(H,64,65)/t37-,38-,41-,42-/m0/s1
• InChIKey: GQQGFEIBMBUYNJ-MXAOVZPPSA-N
• XLogP: 8.62
• TPSA: 193.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.04
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 87173230) is tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3)c(F)c2c1)c1ccccc1.

What is the InChIKey of tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is GQQGFEIBMBUYNJ-MXAOVZPPSA-N. The full InChI is InChI=1S/C50H56FN7O8/c1-49(2,3)58(48(64)65)42(32-17-11-8-12-18-32)46(62)57-28-14-20-38(57)43(59)52-33-23-21-31(22-24-33)40-39(51)35-29-34(25-26-36(35)54-40)53-44(60)37-19-13-27-56(37)45(61)41(30-15-9-7-10-16-30)55-47(63)66-50(4,5)6/h7-12,15-18,21-26,29,37-38,41-42,54H,13-14,19-20,27-28H2,1-6H3,(H,52,59)(H,53,60)(H,55,63)(H,64,65)/t37-,38-,41-,42-/m0/s1.

What are the key properties of tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 902.04 g/mol, XLogP of 8.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-2-[(2S)-2-[[4-[3-fluoro-5-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 87173230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).