[(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid

C31H35N7O4 — CID 70989057

About [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid

[(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid (PubChem CID 70989057) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid
• PubChem CID: 70989057
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid
• SMILES: CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@H](C)NC(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C31H35N7O4/c1-4-27(39)38-15-5-6-26(38)29-33-17-25(37-29)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-16-32-28(36-24)18(2)34-30(40)19(3)35-31(41)42/h7-14,16-19,26,35H,4-6,15H2,1-3H3,(H,32,36)(H,33,37)(H,34,40)(H,41,42)/t18-,19+,26+/m1/s1
• InChIKey: OWEYBHBQBZAASX-MVYHEMRASA-N
• XLogP: 5.04
• TPSA: 156.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid (CID 70989057) is [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid is CCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H](C)NC(=O)[C@H](C)NC(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid?

The InChIKey is OWEYBHBQBZAASX-MVYHEMRASA-N. The full InChI is InChI=1S/C31H35N7O4/c1-4-27(39)38-15-5-6-26(38)29-33-17-25(37-29)23-13-9-21(10-14-23)20-7-11-22(12-8-20)24-16-32-28(36-24)18(2)34-30(40)19(3)35-31(41)42/h7-14,16-19,26,35H,4-6,15H2,1-3H3,(H,32,36)(H,33,37)(H,34,40)(H,41,42)/t18-,19+,26+/m1/s1.

What are the key properties of [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid?

[(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid has a molecular weight of 569.67 g/mol, XLogP of 5.04, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[[(1R)-1-[5-[4-[4-[2-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 70989057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).