(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide

C35H41ClN4O5 — CID 57395033

IUPAC(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3)cc2)C2CC2)c1
InChIInChI=1S/C35H41ClN4O5/c1-25(41)38-17-16-26-8-15-32(36)28(20-26)23-39(29-9-10-29)35(43)33-21-37-22-34(42)40(33)30-11-13-31(14-12-30)45-19-5-18-44-24-27-6-3-2-4-7-27/h2-4,6-8,11-15,20,29,33,37H,5,9-10,16-19,21-24H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeyJGRMHJTZDVTHDW-MGBGTMOVSA-N
MW633.19 g/mol
LogP4.50
Rot. Bonds15

About (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide

(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide (PubChem CID 57395033) has the molecular formula C35H41ClN4O5 and a molecular weight of 633.19 g/mol. Its IUPAC name is (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide
PubChem CID57395033
Molecular FormulaC35H41ClN4O5
Molecular Weight633.19 g/mol
Exact Mass632.28
IUPAC Name(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide
SMILESCC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3)cc2)C2CC2)c1
InChIInChI=1S/C35H41ClN4O5/c1-25(41)38-17-16-26-8-15-32(36)28(20-26)23-39(29-9-10-29)35(43)33-21-37-22-34(42)40(33)30-11-13-31(14-12-30)45-19-5-18-44-24-27-6-3-2-4-7-27/h2-4,6-8,11-15,20,29,33,37H,5,9-10,16-19,21-24H2,1H3,(H,38,41)/t33-/m1/s1
InChIKeyJGRMHJTZDVTHDW-MGBGTMOVSA-N
XLogP4.50
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.19
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide (CID 57395033) is (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide is CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(OCCCOCc3ccccc3)cc2)C2CC2)c1.
What is the InChIKey of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide?
The InChIKey is JGRMHJTZDVTHDW-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H41ClN4O5/c1-25(41)38-17-16-26-8-15-32(36)28(20-26)23-39(29-9-10-29)35(43)33-21-37-22-34(42)40(33)30-11-13-31(14-12-30)45-19-5-18-44-24-27-6-3-2-4-7-27/h2-4,6-8,11-15,20,29,33,37H,5,9-10,16-19,21-24H2,1H3,(H,38,41)/t33-/m1/s1.
What are the key properties of (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide?
(2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide has a molecular weight of 633.19 g/mol, XLogP of 4.50, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-(3-phenylmethoxypropoxy)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 57395033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).