ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate

C46H60N6O6 — CID 159258199

About ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate

ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate (PubChem CID 159258199) has the molecular formula C46H60N6O6 and a molecular weight of 793.02 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate
• PubChem CID: 159258199
• Molecular Formula: C46H60N6O6
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.46
• IUPAC Name: ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate
• SMILES: CCC[C@H](CC(=O)N1CCN(C(=O)OCC)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCN(C(=O)OCC)CC5)C4)cc3)cc2)C1
• InChI: InChI=1S/C46H60N6O6/c1-5-9-37(29-43(53)49-19-23-51(24-20-49)45(55)57-7-3)41-27-39(31-47-41)35-15-11-33(12-16-35)34-13-17-36(18-14-34)40-28-42(48-32-40)38(10-6-2)30-44(54)50-21-25-52(26-22-50)46(56)58-8-4/h11-18,31-32,37-38H,5-10,19-30H2,1-4H3/t37-,38-/m1/s1
• InChIKey: STMNCKUUDQKZMV-XPSQVAKYSA-N
• XLogP: 7.94
• TPSA: 124.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate (CID 159258199) is ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate is CCC[C@H](CC(=O)N1CCN(C(=O)OCC)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCN(C(=O)OCC)CC5)C4)cc3)cc2)C1.

What is the InChIKey of ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate?

The InChIKey is STMNCKUUDQKZMV-XPSQVAKYSA-N. The full InChI is InChI=1S/C46H60N6O6/c1-5-9-37(29-43(53)49-19-23-51(24-20-49)45(55)57-7-3)41-27-39(31-47-41)35-15-11-33(12-16-35)34-13-17-36(18-14-34)40-28-42(48-32-40)38(10-6-2)30-44(54)50-21-25-52(26-22-50)46(56)58-8-4/h11-18,31-32,37-38H,5-10,19-30H2,1-4H3/t37-,38-/m1/s1.

What are the key properties of ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate?

ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate has a molecular weight of 793.02 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159258199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).