1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea

C48H52N10O6 — CID 91251766

About 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea

1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea (PubChem CID 91251766) has the molecular formula C48H52N10O6 and a molecular weight of 865.01 g/mol. Its IUPAC name is 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea.

Molecular Properties

• Compound Name: 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea
• PubChem CID: 91251766
• Molecular Formula: C48H52N10O6
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.41
• IUPAC Name: 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea
• SMILES: CCN(C(N)=O)[C@@H](C(=O)N1C[C@H](O)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](O)CN5C(=O)[C@@H](c5ccccc5)N(CC)C(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H52N10O6/c1-3-55(47(49)63)41(33-11-7-5-8-12-33)45(61)57-27-35(59)23-39(57)43-51-25-37(53-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-52-44(54-38)40-24-36(60)28-58(40)46(62)42(56(4-2)48(50)64)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42,59-60H,3-4,23-24,27-28H2,1-2H3,(H2,49,63)(H2,50,64)(H,51,53)(H,52,54)/t35-,36-,39?,40?,41-,42-/m1/s1
• InChIKey: UTIXKPYMSFSPRZ-SNZNWREPSA-N
• XLogP: 5.69
• TPSA: 231.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

The IUPAC name of 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea (CID 91251766) is 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea.

What is the SMILES notation for 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

The canonical SMILES for 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea is CCN(C(N)=O)[C@@H](C(=O)N1C[C@H](O)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](O)CN5C(=O)[C@@H](c5ccccc5)N(CC)C(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

The InChIKey is UTIXKPYMSFSPRZ-SNZNWREPSA-N. The full InChI is InChI=1S/C48H52N10O6/c1-3-55(47(49)63)41(33-11-7-5-8-12-33)45(61)57-27-35(59)23-39(57)43-51-25-37(53-43)31-19-15-29(16-20-31)30-17-21-32(22-18-30)38-26-52-44(54-38)40-24-36(60)28-58(40)46(62)42(56(4-2)48(50)64)34-13-9-6-10-14-34/h5-22,25-26,35-36,39-42,59-60H,3-4,23-24,27-28H2,1-2H3,(H2,49,63)(H2,50,64)(H,51,53)(H,52,54)/t35-,36-,39?,40?,41-,42-/m1/s1.

What are the key properties of 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea?

1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea has a molecular weight of 865.01 g/mol, XLogP of 5.69, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-[(4R)-2-[5-[4-[4-[2-[(4R)-1-[(2R)-2-[carbamoyl(ethyl)amino]-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea is sourced from PubChem (CID 91251766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).