tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C50H56FN7O8 — CID 118348638

About tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118348638) has the molecular formula C50H56FN7O8 and a molecular weight of 902.04 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118348638
• Molecular Formula: C50H56FN7O8
• Molecular Weight: 902.04 g/mol
• Exact Mass: 901.42
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)ccc3[nH]2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C50H56FN7O8/c1-49(2,3)65-47(63)55-41(31-12-8-7-9-13-31)45(61)58-27-11-15-40(58)44(60)53-36-24-25-37-33(28-36)29-38(54-37)30-18-22-35(23-19-30)52-43(59)39-14-10-26-57(39)46(62)42(32-16-20-34(51)21-17-32)56-48(64)66-50(4,5)6/h7-9,12-13,16-25,28-29,39-42,54H,10-11,14-15,26-27H2,1-6H3,(H,52,59)(H,53,60)(H,55,63)(H,56,64)/t39-,40-,41+,42+/m0/s1
• InChIKey: OIXSVLDGTBMVDV-ATUXXYJQSA-N
• XLogP: 8.36
• TPSA: 191.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.04
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118348638) is tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)ccc3[nH]2)cc1)c1ccc(F)cc1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is OIXSVLDGTBMVDV-ATUXXYJQSA-N. The full InChI is InChI=1S/C50H56FN7O8/c1-49(2,3)65-47(63)55-41(31-12-8-7-9-13-31)45(61)58-27-11-15-40(58)44(60)53-36-24-25-37-33(28-36)29-38(54-37)30-18-22-35(23-19-30)52-43(59)39-14-10-26-57(39)46(62)42(32-16-20-34(51)21-17-32)56-48(64)66-50(4,5)6/h7-9,12-13,16-25,28-29,39-42,54H,10-11,14-15,26-27H2,1-6H3,(H,52,59)(H,53,60)(H,55,63)(H,56,64)/t39-,40-,41+,42+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 902.04 g/mol, XLogP of 8.36, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118348638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).