[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

C32H40F2N4O5 — CID 165138549

IUPAC[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
SMILESCOCCN1CCN(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/C32H40F2N4O5/c1-32(10-11-32)25-9-8-23(18-26(25)34)29(22-6-4-3-5-7-22)35-30(40)27-19-24(33)20-38(27)28(39)21-43-31(41)37-14-12-36(13-15-37)16-17-42-2/h3-9,18,24,27,29H,10-17,19-21H2,1-2H3,(H,35,40)/t24-,27+,29+/m1/s1
InChIKeySWIHAXCCWRCFAE-QXGAZULMSA-N
MW598.69 g/mol
LogP3.42
Rot. Bonds10

About [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

[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 (PubChem CID 165138549) has the molecular formula C32H40F2N4O5 and a molecular weight of 598.69 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-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carboxylate
PubChem CID165138549
Molecular FormulaC32H40F2N4O5
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name[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
SMILESCOCCN1CCN(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/C32H40F2N4O5/c1-32(10-11-32)25-9-8-23(18-26(25)34)29(22-6-4-3-5-7-22)35-30(40)27-19-24(33)20-38(27)28(39)21-43-31(41)37-14-12-36(13-15-37)16-17-42-2/h3-9,18,24,27,29H,10-17,19-21H2,1-2H3,(H,35,40)/t24-,27+,29+/m1/s1
InChIKeySWIHAXCCWRCFAE-QXGAZULMSA-N
XLogP3.42
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 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
(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-(1-methylcyclopropyl)phenyl]-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] 4-methylpiperazine-1-carboxylate
CID 165139276
[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
4-O-tert-butyl 1-O-[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] piperazine-1,4-dicarboxylate
CID 165139583

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-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carboxylate (CID 165138549) is [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.
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-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-1-carboxylate is COCCN1CCN(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-(2-methoxyethyl)piperazine-1-carboxylate?
The InChIKey is SWIHAXCCWRCFAE-QXGAZULMSA-N. The full InChI is InChI=1S/C32H40F2N4O5/c1-32(10-11-32)25-9-8-23(18-26(25)34)29(22-6-4-3-5-7-22)35-30(40)27-19-24(33)20-38(27)28(39)21-43-31(41)37-14-12-36(13-15-37)16-17-42-2/h3-9,18,24,27,29H,10-17,19-21H2,1-2H3,(H,35,40)/t24-,27+,29+/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-(2-methoxyethyl)piperazine-1-carboxylate?
[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 has a molecular weight of 598.69 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165138549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).