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

C31H38F2N4O5 — CID 165139970

IUPAC[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-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(C3CC3)c(F)c2)CC1
InChIInChI=1S/C31H38F2N4O5/c1-41-16-15-35-11-13-36(14-12-35)31(40)42-20-28(38)37-19-24(32)18-27(37)30(39)34-29(22-5-3-2-4-6-22)23-9-10-25(21-7-8-21)26(33)17-23/h2-6,9-10,17,21,24,27,29H,7-8,11-16,18-20H2,1H3,(H,34,39)/t24-,27+,29+/m1/s1
InChIKeyPGLWXBCRVHBTLT-QXGAZULMSA-N
MW584.66 g/mol
LogP3.25
Rot. Bonds10

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

[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)piperazine-1-carboxylate (PubChem CID 165139970) has the molecular formula C31H38F2N4O5 and a molecular weight of 584.66 g/mol. Its IUPAC name is [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)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-(2-methoxyethyl)piperazine-1-carboxylate
PubChem CID165139970
Molecular FormulaC31H38F2N4O5
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-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(C3CC3)c(F)c2)CC1
InChIInChI=1S/C31H38F2N4O5/c1-41-16-15-35-11-13-36(14-12-35)31(40)42-20-28(38)37-19-24(32)18-27(37)30(39)34-29(22-5-3-2-4-6-22)23-9-10-25(21-7-8-21)26(33)17-23/h2-6,9-10,17,21,24,27,29H,7-8,11-16,18-20H2,1H3,(H,34,39)/t24-,27+,29+/m1/s1
InChIKeyPGLWXBCRVHBTLT-QXGAZULMSA-N
XLogP3.25
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(2-methoxyethyl)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-(2-methoxyethyl)piperazine-1-carboxylate (CID 165139970) is [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)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-(2-methoxyethyl)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-(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(C3CC3)c(F)c2)CC1.
What is the InChIKey of [2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)piperazine-1-carboxylate?
The InChIKey is PGLWXBCRVHBTLT-QXGAZULMSA-N. The full InChI is InChI=1S/C31H38F2N4O5/c1-41-16-15-35-11-13-36(14-12-35)31(40)42-20-28(38)37-19-24(32)18-27(37)30(39)34-29(22-5-3-2-4-6-22)23-9-10-25(21-7-8-21)26(33)17-23/h2-6,9-10,17,21,24,27,29H,7-8,11-16,18-20H2,1H3,(H,34,39)/t24-,27+,29+/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-(2-methoxyethyl)piperazine-1-carboxylate?
[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl] 4-(2-methoxyethyl)piperazine-1-carboxylate has a molecular weight of 584.66 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 165139970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).