[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

C31H33N3O4 — CID 57399333

IUPAC[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c1C
InChIInChI=1S/C31H33N3O4/c1-21-7-6-10-25(22(21)2)19-33(26-15-16-26)30(36)28-17-32-18-29(35)34(28)27-13-11-23(12-14-27)20-38-31(37)24-8-4-3-5-9-24/h3-14,26,28,32H,15-20H2,1-2H3/t28-/m1/s1
InChIKeyGDHOWQCLEKQYGV-MUUNZHRXSA-N
MW511.62 g/mol
LogP4.16
Rot. Bonds8

About [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate

[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (PubChem CID 57399333) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
PubChem CID57399333
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate
SMILESCc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c1C
InChIInChI=1S/C31H33N3O4/c1-21-7-6-10-25(22(21)2)19-33(26-15-16-26)30(36)28-17-32-18-29(35)34(28)27-13-11-23(12-14-27)20-38-31(37)24-8-4-3-5-9-24/h3-14,26,28,32H,15-20H2,1-2H3/t28-/m1/s1
InChIKeyGDHOWQCLEKQYGV-MUUNZHRXSA-N
XLogP4.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The IUPAC name of [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate (CID 57399333) is [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate.
What is the SMILES notation for [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The canonical SMILES for [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is Cc1cccc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c1C.
What is the InChIKey of [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
The InChIKey is GDHOWQCLEKQYGV-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-21-7-6-10-25(22(21)2)19-33(26-15-16-26)30(36)28-17-32-18-29(35)34(28)27-13-11-23(12-14-27)20-38-31(37)24-8-4-3-5-9-24/h3-14,26,28,32H,15-20H2,1-2H3/t28-/m1/s1.
What are the key properties of [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate?
[4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate has a molecular weight of 511.62 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-6-oxopiperazin-1-yl]phenyl]methyl benzoate is sourced from PubChem (CID 57399333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).