tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C52H57N7O8 — CID 72722629

About tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 72722629) has the molecular formula C52H57N7O8 and a molecular weight of 908.07 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 72722629
• Molecular Formula: C52H57N7O8
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.43
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4ncc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)o4)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C52H57N7O8/c1-51(2,3)66-49(63)56-43(33-15-9-7-10-16-33)47(61)58-27-13-19-40(58)42-31-53-46(65-42)35-23-21-32(22-24-35)39-30-36-29-37(25-26-38(36)55-39)54-45(60)41-20-14-28-59(41)48(62)44(34-17-11-8-12-18-34)57-50(64)67-52(4,5)6/h7-12,15-18,21-26,29-31,40-41,43-44,55H,13-14,19-20,27-28H2,1-6H3,(H,54,60)(H,56,63)(H,57,64)/t40-,41-,43+,44+/m0/s1
• InChIKey: FGNKCBWYEKWVAI-STDQWCJXSA-N
• XLogP: 9.61
• TPSA: 188.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.07
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 72722629) is tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4ncc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)(C)C)c5ccccc5)o4)cc3)cc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FGNKCBWYEKWVAI-STDQWCJXSA-N. The full InChI is InChI=1S/C52H57N7O8/c1-51(2,3)66-49(63)56-43(33-15-9-7-10-16-33)47(61)58-27-13-19-40(58)42-31-53-46(65-42)35-23-21-32(22-24-35)39-30-36-29-37(25-26-38(36)55-39)54-45(60)41-20-14-28-59(41)48(62)44(34-17-11-8-12-18-34)57-50(64)67-52(4,5)6/h7-12,15-18,21-26,29-31,40-41,43-44,55H,13-14,19-20,27-28H2,1-6H3,(H,54,60)(H,56,63)(H,57,64)/t40-,41-,43+,44+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 908.07 g/mol, XLogP of 9.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 72722629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).