methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate

C54H57Cl3F2N8O6 — CID 87832045

About methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate

methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate (PubChem CID 87832045) has the molecular formula C54H57Cl3F2N8O6 and a molecular weight of 1058.45 g/mol. Its IUPAC name is methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate
• PubChem CID: 87832045
• Molecular Formula: C54H57Cl3F2N8O6
• Molecular Weight: 1058.45 g/mol
• Exact Mass: 1056.34
• IUPAC Name: methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate
• SMILES: COC(=O)N(CC(c1ccc(F)cc1F)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1)C(Cc1ccc(Cl)cc1)C(=O)N1CCN(C(C(N)=O)c2ccccc2Cl)CC1
• InChI: InChI=1S/C54H57Cl3F2N8O6/c1-73-54(72)67(47(29-35-12-16-39(56)17-13-35)53(71)66-26-22-64(23-27-66)49(50(60)68)41-8-4-5-9-43(41)57)33-48(42-19-18-40(58)31-44(42)59)63-20-24-65(25-21-63)52(70)46(28-34-10-14-38(55)15-11-34)62-51(69)45-30-36-6-2-3-7-37(36)32-61-45/h2-19,31,45-49,61H,20-30,32-33H2,1H3,(H2,60,68)(H,62,69)
• InChIKey: UYQIFIUDLYAWOV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 160.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.45
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate?

The IUPAC name of methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate (CID 87832045) is methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate?

The canonical SMILES for methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate is COC(=O)N(CC(c1ccc(F)cc1F)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1)C(Cc1ccc(Cl)cc1)C(=O)N1CCN(C(C(N)=O)c2ccccc2Cl)CC1.

What is the InChIKey of methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate?

The InChIKey is UYQIFIUDLYAWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57Cl3F2N8O6/c1-73-54(72)67(47(29-35-12-16-39(56)17-13-35)53(71)66-26-22-64(23-27-66)49(50(60)68)41-8-4-5-9-43(41)57)33-48(42-19-18-40(58)31-44(42)59)63-20-24-65(25-21-63)52(70)46(28-34-10-14-38(55)15-11-34)62-51(69)45-30-36-6-2-3-7-37(36)32-61-45/h2-19,31,45-49,61H,20-30,32-33H2,1H3,(H2,60,68)(H,62,69).

What are the key properties of methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate?

methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate has a molecular weight of 1058.45 g/mol, XLogP of 6.60, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-N-[2-[4-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperazin-1-yl]-2-(2,4-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 87832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).