tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C50H64N6O6 — CID 58348544

About tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58348544) has the molecular formula C50H64N6O6 and a molecular weight of 845.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58348544
• Molecular Formula: C50H64N6O6
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.49
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)=N5)cc3)cc2C1
• InChI: InChI=1S/C50H64N6O6/c1-29(2)43(53-47(59)61-49(5,6)7)45(57)55-23-11-13-41(55)39-27-35-25-33(19-21-37(35)51-39)31-15-17-32(18-16-31)34-20-22-38-36(26-34)28-40(52-38)42-14-12-24-56(42)46(58)44(30(3)4)54-48(60)62-50(8,9)10/h15-22,25-26,29-30,41-44H,11-14,23-24,27-28H2,1-10H3,(H,53,59)(H,54,60)/t41-,42-,43-,44-/m0/s1
• InChIKey: UVJOGOBFLVUYNE-ITMZJIMRSA-N
• XLogP: 9.36
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58348544) is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)=N5)cc3)cc2C1.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is UVJOGOBFLVUYNE-ITMZJIMRSA-N. The full InChI is InChI=1S/C50H64N6O6/c1-29(2)43(53-47(59)61-49(5,6)7)45(57)55-23-11-13-41(55)39-27-35-25-33(19-21-37(35)51-39)31-15-17-32(18-16-31)34-20-22-38-36(26-34)28-40(52-38)42-14-12-24-56(42)46(58)44(30(3)4)54-48(60)62-50(8,9)10/h15-22,25-26,29-30,41-44H,11-14,23-24,27-28H2,1-10H3,(H,53,59)(H,54,60)/t41-,42-,43-,44-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 845.10 g/mol, XLogP of 9.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).