methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid

C46H50N10O4 — CID 66770548

About methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid

methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 66770548) has the molecular formula C46H50N10O4 and a molecular weight of 806.97 g/mol. Its IUPAC name is methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 66770548
• Molecular Formula: C46H50N10O4
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.40
• IUPAC Name: methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: C[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)[C@@H](c1ccccc1)N(C)C(=O)O
• InChI: InChI=1S/C46H50N10O4/c1-30(53(2)44(57)39(54(3)46(59)60)32-14-7-4-8-15-32)41-49-28-36(51-41)31-19-21-34(22-20-31)42-47-26-35(27-48-42)37-29-50-43(52-37)38-18-13-25-56(38)45(58)40(33-16-9-5-10-17-33)55-23-11-6-12-24-55/h4-5,7-10,14-17,19-22,26-30,38-40H,6,11-13,18,23-25H2,1-3H3,(H,49,51)(H,50,52)(H,59,60)/t30-,38-,39+,40+/m0/s1
• InChIKey: LQPMVKBIVTZJOQ-NTTXIVLSSA-N
• XLogP: 7.68
• TPSA: 167.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid (CID 66770548) is methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid is C[C@@H](c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cn3)cc2)[nH]1)N(C)C(=O)[C@@H](c1ccccc1)N(C)C(=O)O.

What is the InChIKey of methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is LQPMVKBIVTZJOQ-NTTXIVLSSA-N. The full InChI is InChI=1S/C46H50N10O4/c1-30(53(2)44(57)39(54(3)46(59)60)32-14-7-4-8-15-32)41-49-28-36(51-41)31-19-21-34(22-20-31)42-47-26-35(27-48-42)37-29-50-43(52-37)38-18-13-25-56(38)45(58)40(33-16-9-5-10-17-33)55-23-11-6-12-24-55/h4-5,7-10,14-17,19-22,26-30,38-40H,6,11-13,18,23-25H2,1-3H3,(H,49,51)(H,50,52)(H,59,60)/t30-,38-,39+,40+/m0/s1.

What are the key properties of methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid?

methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 806.97 g/mol, XLogP of 7.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 66770548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).