1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea

C48H50N8O6 — CID 58490814

About 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea

1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea (PubChem CID 58490814) has the molecular formula C48H50N8O6 and a molecular weight of 834.98 g/mol. Its IUPAC name is 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea
• PubChem CID: 58490814
• Molecular Formula: C48H50N8O6
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.39
• IUPAC Name: 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea
• SMILES: CNC(=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)NC)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C48H50N8O6/c1-49-47(61)53-43(33-9-5-3-6-10-33)45(59)55-27-37(57)23-41(55)39-21-35(25-51-39)31-17-13-29(14-18-31)30-15-19-32(20-16-30)36-22-40(52-26-36)42-24-38(58)28-56(42)46(60)44(54-48(62)50-2)34-11-7-4-8-12-34/h3-20,25-26,37-38,41-44,57-58H,21-24,27-28H2,1-2H3,(H2,49,53,61)(H2,50,54,62)/t37-,38-,41+,42+,43-,44-/m1/s1
• InChIKey: OQIQIYBVHZMTQP-SYZVPQHPSA-N
• XLogP: 4.99
• TPSA: 188.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea?

The IUPAC name of 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea (CID 58490814) is 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea.

What is the SMILES notation for 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea?

The canonical SMILES for 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea is CNC(=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)NC)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea?

The InChIKey is OQIQIYBVHZMTQP-SYZVPQHPSA-N. The full InChI is InChI=1S/C48H50N8O6/c1-49-47(61)53-43(33-9-5-3-6-10-33)45(59)55-27-37(57)23-41(55)39-21-35(25-51-39)31-17-13-29(14-18-31)30-15-19-32(20-16-30)36-22-40(52-26-36)42-24-38(58)28-56(42)46(60)44(54-48(62)50-2)34-11-7-4-8-12-34/h3-20,25-26,37-38,41-44,57-58H,21-24,27-28H2,1-2H3,(H2,49,53,61)(H2,50,54,62)/t37-,38-,41+,42+,43-,44-/m1/s1.

What are the key properties of 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea?

1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea has a molecular weight of 834.98 g/mol, XLogP of 4.99, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-methylurea is sourced from PubChem (CID 58490814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).