[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate

C25H31FN4O4 — CID 165138747

IUPAC[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N(C)C)c2ccccc2)nc1
InChIInChI=1S/C25H31FN4O4/c1-16(2)18-10-11-20(27-13-18)23(17-8-6-5-7-9-17)28-24(32)21-12-19(26)14-30(21)22(31)15-34-25(33)29(3)4/h5-11,13,16,19,21,23H,12,14-15H2,1-4H3,(H,28,32)/t19-,21+,23+/m1/s1
InChIKeyUKBAEMAXUDSRQC-NWSQWKLXSA-N
MW470.55 g/mol
LogP3.05
Rot. Bonds7

About [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate

[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate (PubChem CID 165138747) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
PubChem CID165138747
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N(C)C)c2ccccc2)nc1
InChIInChI=1S/C25H31FN4O4/c1-16(2)18-10-11-20(27-13-18)23(17-8-6-5-7-9-17)28-24(32)21-12-19(26)14-30(21)22(31)15-34-25(33)29(3)4/h5-11,13,16,19,21,23H,12,14-15H2,1-4H3,(H,28,32)/t19-,21+,23+/m1/s1
InChIKeyUKBAEMAXUDSRQC-NWSQWKLXSA-N
XLogP3.05
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate (CID 165138747) is [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)COC(=O)N(C)C)c2ccccc2)nc1.
What is the InChIKey of [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
The InChIKey is UKBAEMAXUDSRQC-NWSQWKLXSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-16(2)18-10-11-20(27-13-18)23(17-8-6-5-7-9-17)28-24(32)21-12-19(26)14-30(21)22(31)15-34-25(33)29(3)4/h5-11,13,16,19,21,23H,12,14-15H2,1-4H3,(H,28,32)/t19-,21+,23+/m1/s1.
What are the key properties of [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
[2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate has a molecular weight of 470.55 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 165138747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).