[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate

C30H36F2N4O4 — CID 165139276

IUPAC[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)c2)CC1
InChIInChI=1S/C30H36F2N4O4/c1-30(10-11-30)23-9-8-21(16-24(23)32)27(20-6-4-3-5-7-20)33-28(38)25-17-22(31)18-36(25)26(37)19-40-29(39)35-14-12-34(2)13-15-35/h3-9,16,22,25,27H,10-15,17-19H2,1-2H3,(H,33,38)/t22-,25+,27+/m1/s1
InChIKeyJZVZTJMMSNBQND-PWMMPXSUSA-N
MW554.64 g/mol
LogP3.41
Rot. Bonds7

About [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate

[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate (PubChem CID 165139276) has the molecular formula C30H36F2N4O4 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate
PubChem CID165139276
Molecular FormulaC30H36F2N4O4
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)c2)CC1
InChIInChI=1S/C30H36F2N4O4/c1-30(10-11-30)23-9-8-21(16-24(23)32)27(20-6-4-3-5-7-20)33-28(38)25-17-22(31)18-36(25)26(37)19-40-29(39)35-14-12-34(2)13-15-35/h3-9,16,22,25,27H,10-15,17-19H2,1-2H3,(H,33,38)/t22-,25+,27+/m1/s1
InChIKeyJZVZTJMMSNBQND-PWMMPXSUSA-N
XLogP3.41
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 165138399
[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
CID 165138408
[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
CID 165138528
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] azetidine-1-carboxylate
CID 165138529
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)piperazine-1-carboxylate
CID 165138549
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165138555
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139011
(2S,4R)-1-(6-acetyl-6-azaspiro[2.5]octane-2-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139026
[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
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[(5S)-2-oxo-1,3-oxazolidine-5-carbonyl]pyrrolidine-2-carboxamide
CID 165139373
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[(5R)-2-oxo-1,3-oxazolidine-5-carbonyl]pyrrolidine-2-carboxamide
CID 165139437
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-methyl-2,5-dioxopiperazin-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139512

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate (CID 165139276) is [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3(C)CC3)c(F)c2)CC1.
What is the InChIKey of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is JZVZTJMMSNBQND-PWMMPXSUSA-N. The full InChI is InChI=1S/C30H36F2N4O4/c1-30(10-11-30)23-9-8-21(16-24(23)32)27(20-6-4-3-5-7-20)33-28(38)25-17-22(31)18-36(25)26(37)19-40-29(39)35-14-12-34(2)13-15-35/h3-9,16,22,25,27H,10-15,17-19H2,1-2H3,(H,33,38)/t22-,25+,27+/m1/s1.
What are the key properties of [2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate?
[2-[(2S,4R)-4-fluoro-2-[[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 554.64 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 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-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 165139276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).