(2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

C38H46Cl2N4O5 — CID 57393354

About (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

(2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide (PubChem CID 57393354) has the molecular formula C38H46Cl2N4O5 and a molecular weight of 709.71 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
• PubChem CID: 57393354
• Molecular Formula: C38H46Cl2N4O5
• Molecular Weight: 709.71 g/mol
• Exact Mass: 708.28
• IUPAC Name: (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
• SMILES: CC(C)(C)OCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c1
• InChI: InChI=1S/C38H46Cl2N4O5/c1-38(2,3)49-25-35(45)42-18-17-27-11-16-33(40)28(20-27)24-43(30-14-15-30)37(47)34-22-41-23-36(46)44(34)31-12-9-26(10-13-31)6-5-19-48-32-8-4-7-29(39)21-32/h4,7-13,16,20-21,30,34,41H,5-6,14-15,17-19,22-25H2,1-3H3,(H,42,45)/t34-/m1/s1
• InChIKey: VFNGMYZWUNSGRO-UUWRZZSWSA-N
• XLogP: 5.97
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide (CID 57393354) is (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide is CC(C)(C)OCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c1.

What is the InChIKey of (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

The InChIKey is VFNGMYZWUNSGRO-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H46Cl2N4O5/c1-38(2,3)49-25-35(45)42-18-17-27-11-16-33(40)28(20-27)24-43(30-14-15-30)37(47)34-22-41-23-36(46)44(34)31-12-9-26(10-13-31)6-5-19-48-32-8-4-7-29(39)21-32/h4,7-13,16,20-21,30,34,41H,5-6,14-15,17-19,22-25H2,1-3H3,(H,42,45)/t34-/m1/s1.

What are the key properties of (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

(2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide has a molecular weight of 709.71 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-chloro-5-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]ethyl]phenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57393354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).