[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate

C28H34F2N4O4 — CID 165139313

IUPAC[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N2CCNCC2)c2ccccc2)cc1F
InChIInChI=1S/C28H34F2N4O4/c1-18(2)22-9-8-20(14-23(22)30)26(19-6-4-3-5-7-19)32-27(36)24-15-21(29)16-34(24)25(35)17-38-28(37)33-12-10-31-11-13-33/h3-9,14,18,21,24,26,31H,10-13,15-17H2,1-2H3,(H,32,36)/t21-,24+,26+/m1/s1
InChIKeyBURSJTCFXAGZBS-DSBYRVASSA-N
MW528.60 g/mol
LogP3.14
Rot. Bonds7

About [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate

[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate (PubChem CID 165139313) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate
PubChem CID165139313
Molecular FormulaC28H34F2N4O4
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N2CCNCC2)c2ccccc2)cc1F
InChIInChI=1S/C28H34F2N4O4/c1-18(2)22-9-8-20(14-23(22)30)26(19-6-4-3-5-7-19)32-27(36)24-15-21(29)16-34(24)25(35)17-38-28(37)33-12-10-31-11-13-33/h3-9,14,18,21,24,26,31H,10-13,15-17H2,1-2H3,(H,32,36)/t21-,24+,26+/m1/s1
InChIKeyBURSJTCFXAGZBS-DSBYRVASSA-N
XLogP3.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate?
The IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate (CID 165139313) is [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate?
The canonical SMILES for [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N2CCNCC2)c2ccccc2)cc1F.
What is the InChIKey of [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate?
The InChIKey is BURSJTCFXAGZBS-DSBYRVASSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c1-18(2)22-9-8-20(14-23(22)30)26(19-6-4-3-5-7-19)32-27(36)24-15-21(29)16-34(24)25(35)17-38-28(37)33-12-10-31-11-13-33/h3-9,14,18,21,24,26,31H,10-13,15-17H2,1-2H3,(H,32,36)/t21-,24+,26+/m1/s1.
What are the key properties of [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate?
[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1-carboxylate is sourced from PubChem (CID 165139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).