[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid

C46H50N8O6S2 — CID 67147152

About [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid

[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid (PubChem CID 67147152) has the molecular formula C46H50N8O6S2 and a molecular weight of 875.09 g/mol. Its IUPAC name is [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid
• PubChem CID: 67147152
• Molecular Formula: C46H50N8O6S2
• Molecular Weight: 875.09 g/mol
• Exact Mass: 874.33
• IUPAC Name: [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid
• SMILES: Cc1c(-c2ccc(-c3cnc(C4CCCN4C(=O)C[C@@H](Cc4cccs4)NC(=O)O)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)C[C@@H](Cc3cccs3)NC(=O)O)[nH]2)c1C
• InChI: InChI=1S/C46H50N8O6S2/c1-27-28(2)36(38-26-48-44(52-38)40-10-4-18-54(40)42(56)24-32(50-46(59)60)22-34-8-6-20-62-34)16-15-35(27)29-11-13-30(14-12-29)37-25-47-43(51-37)39-9-3-17-53(39)41(55)23-31(49-45(57)58)21-33-7-5-19-61-33/h5-8,11-16,19-20,25-26,31-32,39-40,49-50H,3-4,9-10,17-18,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,57,58)(H,59,60)/t31-,32-,39?,40?/m1/s1
• InChIKey: FGUABPMHPSYACO-XAPDKITASA-N
• XLogP: 8.74
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.09
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid (CID 67147152) is [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid is Cc1c(-c2ccc(-c3cnc(C4CCCN4C(=O)C[C@@H](Cc4cccs4)NC(=O)O)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)C[C@@H](Cc3cccs3)NC(=O)O)[nH]2)c1C.

What is the InChIKey of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid?

The InChIKey is FGUABPMHPSYACO-XAPDKITASA-N. The full InChI is InChI=1S/C46H50N8O6S2/c1-27-28(2)36(38-26-48-44(52-38)40-10-4-18-54(40)42(56)24-32(50-46(59)60)22-34-8-6-20-62-34)16-15-35(27)29-11-13-30(14-12-29)37-25-47-43(51-37)39-9-3-17-53(39)41(55)23-31(49-45(57)58)21-33-7-5-19-61-33/h5-8,11-16,19-20,25-26,31-32,39-40,49-50H,3-4,9-10,17-18,21-24H2,1-2H3,(H,47,51)(H,48,52)(H,57,58)(H,59,60)/t31-,32-,39?,40?/m1/s1.

What are the key properties of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid?

[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid has a molecular weight of 875.09 g/mol, XLogP of 8.74, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67147152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).