[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C36H42N8O6 — CID 69074560

About [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 69074560) has the molecular formula C36H42N8O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 69074560
• Molecular Formula: C36H42N8O6
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.32
• IUPAC Name: [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: C[C@@H](CC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C[C@H](C)NC(=O)O)[nH]4)cc3)cc2)[nH]1)NC(=O)O
• InChI: InChI=1S/C36H42N8O6/c1-21(39-35(47)48)17-31(45)43-15-3-5-29(43)33-37-19-27(41-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28-20-38-34(42-28)30-6-4-16-44(30)32(46)18-22(2)40-36(49)50/h7-14,19-22,29-30,39-40H,3-6,15-18H2,1-2H3,(H,37,41)(H,38,42)(H,47,48)(H,49,50)/t21-,22-,29?,30?/m0/s1
• InChIKey: LSYUEQSPEUMTDM-PSTSRGLJSA-N
• XLogP: 5.55
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 69074560) is [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid is C[C@@H](CC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C[C@H](C)NC(=O)O)[nH]4)cc3)cc2)[nH]1)NC(=O)O.

What is the InChIKey of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is LSYUEQSPEUMTDM-PSTSRGLJSA-N. The full InChI is InChI=1S/C36H42N8O6/c1-21(39-35(47)48)17-31(45)43-15-3-5-29(43)33-37-19-27(41-33)25-11-7-23(8-12-25)24-9-13-26(14-10-24)28-20-38-34(42-28)30-6-4-16-44(30)32(46)18-22(2)40-36(49)50/h7-14,19-22,29-30,39-40H,3-6,15-18H2,1-2H3,(H,37,41)(H,38,42)(H,47,48)(H,49,50)/t21-,22-,29?,30?/m0/s1.

What are the key properties of [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 682.78 g/mol, XLogP of 5.55, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69074560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).