(5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione

C33H40FN3O3 — CID 16745334

IUPAC(5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione
SMILESCOc1cccc(CCN2C(=O)C(=O)N([C@@H](CNCc3ccccc3)Cc3ccccc3F)C[C@@H]2C(C)(C)C)c1
InChIInChI=1S/C33H40FN3O3/c1-33(2,3)30-23-37(32(39)31(38)36(30)18-17-24-13-10-15-28(19-24)40-4)27(20-26-14-8-9-16-29(26)34)22-35-21-25-11-6-5-7-12-25/h5-16,19,27,30,35H,17-18,20-23H2,1-4H3/t27-,30-/m1/s1
InChIKeyDWLCVAFWNVGXHW-POURPWNDSA-N
MW545.70 g/mol
LogP4.86
Rot. Bonds11

About (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione

(5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione (PubChem CID 16745334) has the molecular formula C33H40FN3O3 and a molecular weight of 545.70 g/mol. Its IUPAC name is (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione
PubChem CID16745334
Molecular FormulaC33H40FN3O3
Molecular Weight545.70 g/mol
Exact Mass545.31
IUPAC Name(5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione
SMILESCOc1cccc(CCN2C(=O)C(=O)N([C@@H](CNCc3ccccc3)Cc3ccccc3F)C[C@@H]2C(C)(C)C)c1
InChIInChI=1S/C33H40FN3O3/c1-33(2,3)30-23-37(32(39)31(38)36(30)18-17-24-13-10-15-28(19-24)40-4)27(20-26-14-8-9-16-29(26)34)22-35-21-25-11-6-5-7-12-25/h5-16,19,27,30,35H,17-18,20-23H2,1-4H3/t27-,30-/m1/s1
InChIKeyDWLCVAFWNVGXHW-POURPWNDSA-N
XLogP4.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione?
The IUPAC name of (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione (CID 16745334) is (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione.
What is the SMILES notation for (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione?
The canonical SMILES for (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione is COc1cccc(CCN2C(=O)C(=O)N([C@@H](CNCc3ccccc3)Cc3ccccc3F)C[C@@H]2C(C)(C)C)c1.
What is the InChIKey of (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione?
The InChIKey is DWLCVAFWNVGXHW-POURPWNDSA-N. The full InChI is InChI=1S/C33H40FN3O3/c1-33(2,3)30-23-37(32(39)31(38)36(30)18-17-24-13-10-15-28(19-24)40-4)27(20-26-14-8-9-16-29(26)34)22-35-21-25-11-6-5-7-12-25/h5-16,19,27,30,35H,17-18,20-23H2,1-4H3/t27-,30-/m1/s1.
What are the key properties of (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione?
(5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione has a molecular weight of 545.70 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2R)-1-(benzylamino)-3-(2-fluorophenyl)propan-2-yl]-5-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]piperazine-2,3-dione is sourced from PubChem (CID 16745334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).