tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C50H55F2N7O8 — CID 87173231

About tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 87173231) has the molecular formula C50H55F2N7O8 and a molecular weight of 920.03 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 87173231
• Molecular Formula: C50H55F2N7O8
• Molecular Weight: 920.03 g/mol
• Exact Mass: 919.41
• IUPAC Name: tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccc(F)cc4)N(C(=O)O)C(C)(C)C)cc3)cc2c1)c1ccc(F)cc1
• InChI: InChI=1S/C50H55F2N7O8/c1-49(2,3)59(48(65)66)42(31-13-19-34(52)20-14-31)46(63)58-26-8-10-40(58)43(60)53-35-21-15-29(16-22-35)38-28-32-27-36(23-24-37(32)55-38)54-44(61)39-9-7-25-57(39)45(62)41(30-11-17-33(51)18-12-30)56-47(64)67-50(4,5)6/h11-24,27-28,39-42,55H,7-10,25-26H2,1-6H3,(H,53,60)(H,54,61)(H,56,64)(H,65,66)/t39?,40-,41?,42+/m0/s1
• InChIKey: VRNJIKIIJBSMAC-BSNFUDHISA-N
• XLogP: 8.76
• TPSA: 193.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.03
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 87173231) is tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is CC(C)(C)OC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccc(F)cc4)N(C(=O)O)C(C)(C)C)cc3)cc2c1)c1ccc(F)cc1.

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

The InChIKey is VRNJIKIIJBSMAC-BSNFUDHISA-N. The full InChI is InChI=1S/C50H55F2N7O8/c1-49(2,3)59(48(65)66)42(31-13-19-34(52)20-14-31)46(63)58-26-8-10-40(58)43(60)53-35-21-15-29(16-22-35)38-28-32-27-36(23-24-37(32)55-38)54-44(61)39-9-7-25-57(39)45(62)41(30-11-17-33(51)18-12-30)56-47(64)67-50(4,5)6/h11-24,27-28,39-42,55H,7-10,25-26H2,1-6H3,(H,53,60)(H,54,61)(H,56,64)(H,65,66)/t39?,40-,41?,42+/m0/s1.

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

tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 920.03 g/mol, XLogP of 8.76, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 87173231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).