[(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid

C51H56N8O7 — CID 66833064

About [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid

[(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid (PubChem CID 66833064) has the molecular formula C51H56N8O7 and a molecular weight of 893.06 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
• PubChem CID: 66833064
• Molecular Formula: C51H56N8O7
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.43
• IUPAC Name: [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
• SMILES: CC(C)OC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cn(C)c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C(C)C)n4)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C51H56N8O7/c1-31(2)59(51(64)65)45(36-16-10-7-11-17-36)49(62)57-26-12-18-42(57)46-54-41(30-56(46)5)34-22-20-33(21-23-34)40-29-37-28-38(24-25-39(37)53-40)52-47(60)43-19-13-27-58(43)48(61)44(35-14-8-6-9-15-35)55-50(63)66-32(3)4/h6-11,14-17,20-25,28-32,42-45,53H,12-13,18-19,26-27H2,1-5H3,(H,52,60)(H,55,63)(H,64,65)/t42-,43?,44-,45+/m0/s1
• InChIKey: SLSSNDZDQBUSHN-UQZCDJJCSA-N
• XLogP: 8.83
• TPSA: 182.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid (CID 66833064) is [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid is CC(C)OC(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cn(C)c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C(=O)O)C(C)C)n4)cc3)cc2c1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

The InChIKey is SLSSNDZDQBUSHN-UQZCDJJCSA-N. The full InChI is InChI=1S/C51H56N8O7/c1-31(2)59(51(64)65)45(36-16-10-7-11-17-36)49(62)57-26-12-18-42(57)46-54-41(30-56(46)5)34-22-20-33(21-23-34)40-29-37-28-38(24-25-39(37)53-40)52-47(60)43-19-13-27-58(43)48(61)44(35-14-8-6-9-15-35)55-50(63)66-32(3)4/h6-11,14-17,20-25,28-32,42-45,53H,12-13,18-19,26-27H2,1-5H3,(H,52,60)(H,55,63)(H,64,65)/t42-,43?,44-,45+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid?

[(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid has a molecular weight of 893.06 g/mol, XLogP of 8.83, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 66833064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).