[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate

C32H38F2N4O4 — CID 165138399

IUPAC[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)COC(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C32H38F2N4O4/c33-25-17-28(38(19-25)29(39)20-42-32(41)37-14-12-36(13-15-37)18-21-6-7-21)31(40)35-30(23-4-2-1-3-5-23)24-10-11-26(22-8-9-22)27(34)16-24/h1-5,10-11,16,21-22,25,28,30H,6-9,12-15,17-20H2,(H,35,40)/t25-,28+,30+/m1/s1
InChIKeyQRCYRMAIZMXCOW-YRGIIOSFSA-N
MW580.68 g/mol
LogP4.01
Rot. Bonds9

About [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate

[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate (PubChem CID 165138399) has the molecular formula C32H38F2N4O4 and a molecular weight of 580.68 g/mol. Its IUPAC name is [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
PubChem CID165138399
Molecular FormulaC32H38F2N4O4
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC Name[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)COC(=O)N1CCN(CC2CC2)CC1
InChIInChI=1S/C32H38F2N4O4/c33-25-17-28(38(19-25)29(39)20-42-32(41)37-14-12-36(13-15-37)18-21-6-7-21)31(40)35-30(23-4-2-1-3-5-23)24-10-11-26(22-8-9-22)27(34)16-24/h1-5,10-11,16,21-22,25,28,30H,6-9,12-15,17-20H2,(H,35,40)/t25-,28+,30+/m1/s1
InChIKeyQRCYRMAIZMXCOW-YRGIIOSFSA-N
XLogP4.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)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

[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
[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)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The IUPAC name of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate (CID 165138399) is [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)COC(=O)N1CCN(CC2CC2)CC1.
What is the InChIKey of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
The InChIKey is QRCYRMAIZMXCOW-YRGIIOSFSA-N. The full InChI is InChI=1S/C32H38F2N4O4/c33-25-17-28(38(19-25)29(39)20-42-32(41)37-14-12-36(13-15-37)18-21-6-7-21)31(40)35-30(23-4-2-1-3-5-23)24-10-11-26(22-8-9-22)27(34)16-24/h1-5,10-11,16,21-22,25,28,30H,6-9,12-15,17-20H2,(H,35,40)/t25-,28+,30+/m1/s1.
What are the key properties of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate?
[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate has a molecular weight of 580.68 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(cyclopropylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165138399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).