1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

C50H54N8O6 — CID 58490615

About 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea

1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (PubChem CID 58490615) has the molecular formula C50H54N8O6 and a molecular weight of 863.03 g/mol. Its IUPAC name is 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
• PubChem CID: 58490615
• Molecular Formula: C50H54N8O6
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.42
• IUPAC Name: 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
• SMILES: CCNC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@H](NC(=O)NCC)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C50H54N8O6/c1-3-51-49(63)55-45(35-11-7-5-8-12-35)47(61)57-29-39(59)25-43(57)41-23-37(27-53-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-24-42(54-28-38)44-26-40(60)30-58(44)48(62)46(56-50(64)52-4-2)36-13-9-6-10-14-36/h5-22,27-28,39-40,43-46,59-60H,3-4,23-26,29-30H2,1-2H3,(H2,51,55,63)(H2,52,56,64)/t39-,40-,43+,44+,45-,46-/m1/s1
• InChIKey: MWFGBPGIIWQFLD-DYALSIJYSA-N
• XLogP: 5.77
• TPSA: 188.06 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	863.03
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The IUPAC name of 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea (CID 58490615) is 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea.

What is the SMILES notation for 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The canonical SMILES for 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is CCNC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](O)CN5C(=O)[C@H](NC(=O)NCC)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

The InChIKey is MWFGBPGIIWQFLD-DYALSIJYSA-N. The full InChI is InChI=1S/C50H54N8O6/c1-3-51-49(63)55-45(35-11-7-5-8-12-35)47(61)57-29-39(59)25-43(57)41-23-37(27-53-41)33-19-15-31(16-20-33)32-17-21-34(22-18-32)38-24-42(54-28-38)44-26-40(60)30-58(44)48(62)46(56-50(64)52-4-2)36-13-9-6-10-14-36/h5-22,27-28,39-40,43-46,59-60H,3-4,23-26,29-30H2,1-2H3,(H2,51,55,63)(H2,52,56,64)/t39-,40-,43+,44+,45-,46-/m1/s1.

What are the key properties of 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea?

1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea has a molecular weight of 863.03 g/mol, XLogP of 5.77, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(ethylcarbamoylamino)-2-phenylacetyl]-4-hydroxypyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea is sourced from PubChem (CID 58490615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).