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

C33H42F2N4O6 — CID 165139583

IUPAC4-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
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)cc1F
InChIInChI=1S/C33H42F2N4O6/c1-21(2)25-12-11-23(17-26(25)35)29(22-9-7-6-8-10-22)36-30(41)27-18-24(34)19-39(27)28(40)20-44-31(42)37-13-15-38(16-14-37)32(43)45-33(3,4)5/h6-12,17,21,24,27,29H,13-16,18-20H2,1-5H3,(H,36,41)/t24-,27+,29+/m1/s1
InChIKeyKAKAITAWHVCJPT-QXGAZULMSA-N
MW628.72 g/mol
LogP4.78
Rot. Bonds7

About 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

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 (PubChem CID 165139583) has the molecular formula C33H42F2N4O6 and a molecular weight of 628.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID165139583
Molecular FormulaC33H42F2N4O6
Molecular Weight628.72 g/mol
Exact Mass628.31
IUPAC Name4-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
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)cc1F
InChIInChI=1S/C33H42F2N4O6/c1-21(2)25-12-11-23(17-26(25)35)29(22-9-7-6-8-10-22)36-30(41)27-18-24(34)19-39(27)28(40)20-44-31(42)37-13-15-38(16-14-37)32(43)45-33(3,4)5/h6-12,17,21,24,27,29H,13-16,18-20H2,1-5H3,(H,36,41)/t24-,27+,29+/m1/s1
InChIKeyKAKAITAWHVCJPT-QXGAZULMSA-N
XLogP4.78
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(S)-tert-butyl 2-(4-(((R)-1-((4-fluorobenzyl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16402456
(S)-tert-butyl 2-(4-(((S)-1-((4-methylbenzyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 16400778
tert-butyl (2S)-2-[4-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 46943320
[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)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 165138607
(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)-4-fluoro-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139017
(2S,4R)-1-[2-(1-acetylpiperidin-4-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)cc1F.
What is the InChIKey of 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?
The InChIKey is KAKAITAWHVCJPT-QXGAZULMSA-N. The full InChI is InChI=1S/C33H42F2N4O6/c1-21(2)25-12-11-23(17-26(25)35)29(22-9-7-6-8-10-22)36-30(41)27-18-24(34)19-39(27)28(40)20-44-31(42)37-13-15-38(16-14-37)32(43)45-33(3,4)5/h6-12,17,21,24,27,29H,13-16,18-20H2,1-5H3,(H,36,41)/t24-,27+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 628.72 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165139583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).