1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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

C56H62N8O6 — CID 58490700

About 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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 58490700) has the molecular formula C56H62N8O6 and a molecular weight of 943.16 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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: 58490700
• Molecular Formula: C56H62N8O6
• Molecular Weight: 943.16 g/mol
• Exact Mass: 942.48
• IUPAC Name: 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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: O=C(NC1CCCC1)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)NC5CCCC5)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C56H62N8O6/c65-45-29-49(63(33-45)53(67)51(39-11-3-1-4-12-39)61-55(69)59-43-15-7-8-16-43)47-27-41(31-57-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-28-48(58-32-42)50-30-46(66)34-64(50)54(68)52(40-13-5-2-6-14-40)62-56(70)60-44-17-9-10-18-44/h1-6,11-14,19-26,31-32,43-46,49-52,65-66H,7-10,15-18,27-30,33-34H2,(H2,59,61,69)(H2,60,62,70)/t45-,46-,49+,50+,51-,52-/m1/s1
• InChIKey: WFLXIOHUQBKLQI-HVIFSHALSA-N
• XLogP: 7.61
• TPSA: 188.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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 58490700) is 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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 O=C(NC1CCCC1)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)NC5CCCC5)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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 WFLXIOHUQBKLQI-HVIFSHALSA-N. The full InChI is InChI=1S/C56H62N8O6/c65-45-29-49(63(33-45)53(67)51(39-11-3-1-4-12-39)61-55(69)59-43-15-7-8-16-43)47-27-41(31-57-47)37-23-19-35(20-24-37)36-21-25-38(26-22-36)42-28-48(58-32-42)50-30-46(66)34-64(50)54(68)52(40-13-5-2-6-14-40)62-56(70)60-44-17-9-10-18-44/h1-6,11-14,19-26,31-32,43-46,49-52,65-66H,7-10,15-18,27-30,33-34H2,(H2,59,61,69)(H2,60,62,70)/t45-,46-,49+,50+,51-,52-/m1/s1.

What are the key properties of 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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 943.16 g/mol, XLogP of 7.61, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(1R)-2-[(2S,4R)-2-[4-[4-[4-[2-[(2S,4R)-1-[(2R)-2-(cyclopentylcarbamoylamino)-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 58490700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).