ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C54H56N8O6 — CID 143630622

About ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 143630622) has the molecular formula C54H56N8O6 and a molecular weight of 913.09 g/mol. Its IUPAC name is ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 143630622
• Molecular Formula: C54H56N8O6
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.43
• IUPAC Name: ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](c6ccccc6)N5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C52H50N8O6.C2H6/c1-65-51(63)57-45(38-15-8-4-9-16-38)49(61)59-30-12-19-43(59)47-53-31-40(55-47)35-24-20-33(21-25-35)34-22-26-36(27-23-34)41-32-54-48(56-41)44-29-28-42(37-13-6-3-7-14-37)60(44)50(62)46(58-52(64)66-2)39-17-10-5-11-18-39;1-2/h3-11,13-18,20-27,31-32,42-46H,12,19,28-30H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);1-2H3/t42-,43+,44+,45-,46-;/m1./s1
• InChIKey: JPYSIDNFCYQJAE-IUTHJOOSSA-N
• XLogP: 10.42
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 143630622) is ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC.COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC[C@H](c6ccccc6)N5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JPYSIDNFCYQJAE-IUTHJOOSSA-N. The full InChI is InChI=1S/C52H50N8O6.C2H6/c1-65-51(63)57-45(38-15-8-4-9-16-38)49(61)59-30-12-19-43(59)47-53-31-40(55-47)35-24-20-33(21-25-35)34-22-26-36(27-23-34)41-32-54-48(56-41)44-29-28-42(37-13-6-3-7-14-37)60(44)50(62)46(58-52(64)66-2)39-17-10-5-11-18-39;1-2/h3-11,13-18,20-27,31-32,42-46H,12,19,28-30H2,1-2H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64);1-2H3/t42-,43+,44+,45-,46-;/m1./s1.

What are the key properties of ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 913.09 g/mol, XLogP of 10.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 143630622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).