(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

About (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide

(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide (PubChem CID 57398567) has the molecular formula C34H38Cl2N4O4 and a molecular weight of 637.61 g/mol. Its IUPAC name is (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
PubChem CID	57398567
Molecular Formula	C34H38Cl2N4O4
Molecular Weight	637.61 g/mol
Exact Mass	636.23
IUPAC Name	(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide
SMILES	CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3cccc(Cl)c3)cc2)C2CC2)c1
InChI	InChI=1S/C34H38Cl2N4O4/c1-23(41)38-16-15-25-9-14-31(36)26(18-25)22-39(28-12-13-28)34(43)32-20-37-21-33(42)40(32)29-10-7-24(8-11-29)4-3-17-44-30-6-2-5-27(35)19-30/h2,5-11,14,18-19,28,32,37H,3-4,12-13,15-17,20-22H2,1H3,(H,38,41)/t32-/m1/s1
InChIKey	BXKOZNGTPBNBRF-JGCGQSQUSA-N
XLogP	5.18
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

The IUPAC name of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide (CID 57398567) is (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide is CC(=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-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

The InChIKey is BXKOZNGTPBNBRF-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H38Cl2N4O4/c1-23(41)38-16-15-25-9-14-31(36)26(18-25)22-39(28-12-13-28)34(43)32-20-37-21-33(42)40(32)29-10-7-24(8-11-29)4-3-17-44-30-6-2-5-27(35)19-30/h2,5-11,14,18-19,28,32,37H,3-4,12-13,15-17,20-22H2,1H3,(H,38,41)/t32-/m1/s1.

What are the key properties of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide?

(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide has a molecular weight of 637.61 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-1-[4-[3-(3-chlorophenoxy)propyl]phenyl]-N-cyclopropyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57398567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).