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

C33H44FN5O5 — CID 170405071

IUPACtert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)cc1F
InChIInChI=1S/C33H44FN5O5/c1-22(2)25-14-13-24(20-26(25)34)29(23-10-7-6-8-11-23)36-30(41)27-12-9-15-39(27)28(40)21-35-31(42)37-16-18-38(19-17-37)32(43)44-33(3,4)5/h6-8,10-11,13-14,20,22,27,29H,9,12,15-19,21H2,1-5H3,(H,35,42)(H,36,41)/t27-,29-/m0/s1
InChIKeyWKIPSKZOOUQTGD-YTMVLYRLSA-N
MW609.74 g/mol
LogP4.41
Rot. Bonds7

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

tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 170405071) has the molecular formula C33H44FN5O5 and a molecular weight of 609.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate
PubChem CID170405071
Molecular FormulaC33H44FN5O5
Molecular Weight609.74 g/mol
Exact Mass609.33
IUPAC Nametert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)cc1F
InChIInChI=1S/C33H44FN5O5/c1-22(2)25-14-13-24(20-26(25)34)29(23-10-7-6-8-11-23)36-30(41)27-12-9-15-39(27)28(40)21-35-31(42)37-16-18-38(19-17-37)32(43)44-33(3,4)5/h6-8,10-11,13-14,20,22,27,29H,9,12,15-19,21H2,1-5H3,(H,35,42)(H,36,41)/t27-,29-/m0/s1
InChIKeyWKIPSKZOOUQTGD-YTMVLYRLSA-N
XLogP4.41
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.74
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 170413362
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140366
N-[2-[2-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 165140631
tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate
CID 622843
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
tert-butyl 4-[[phenyl(pyridin-4-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 44765018
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139598
(2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165138487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate (CID 170405071) is tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2)cc1F.
What is the InChIKey of tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is WKIPSKZOOUQTGD-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H44FN5O5/c1-22(2)25-14-13-24(20-26(25)34)29(23-10-7-6-8-11-23)36-30(41)27-12-9-15-39(27)28(40)21-35-31(42)37-16-18-38(19-17-37)32(43)44-33(3,4)5/h6-8,10-11,13-14,20,22,27,29H,9,12,15-19,21H2,1-5H3,(H,35,42)(H,36,41)/t27-,29-/m0/s1.
What are the key properties of tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 609.74 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170405071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).