[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate

C26H31F2N3O4 — CID 165138528

IUPAC[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]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)cc1F
InChIInChI=1S/C26H31F2N3O4/c1-16(2)20-11-10-18(12-21(20)28)24(17-8-6-5-7-9-17)29-25(33)22-13-19(27)14-31(22)23(32)15-35-26(34)30(3)4/h5-12,16,19,22,24H,13-15H2,1-4H3,(H,29,33)/t19-,22+,24+/m1/s1
InChIKeyMVYSLEQUCWOEON-UCFCWBNQSA-N
MW487.55 g/mol
LogP3.79
Rot. Bonds7

About [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate

[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate (PubChem CID 165138528) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate
PubChem CID165138528
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Name[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]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)cc1F
InChIInChI=1S/C26H31F2N3O4/c1-16(2)20-11-10-18(12-21(20)28)24(17-8-6-5-7-9-17)29-25(33)22-13-19(27)14-31(22)23(32)15-35-26(34)30(3)4/h5-12,16,19,22,24H,13-15H2,1-4H3,(H,29,33)/t19-,22+,24+/m1/s1
InChIKeyMVYSLEQUCWOEON-UCFCWBNQSA-N
XLogP3.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]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)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
The IUPAC name of [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) is [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]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)cc1F.
What is the InChIKey of [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
The InChIKey is MVYSLEQUCWOEON-UCFCWBNQSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-16(2)20-11-10-18(12-21(20)28)24(17-8-6-5-7-9-17)29-25(33)22-13-19(27)14-31(22)23(32)15-35-26(34)30(3)4/h5-12,16,19,22,24H,13-15H2,1-4H3,(H,29,33)/t19-,22+,24+/m1/s1.
What are the key properties of [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate?
[2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate has a molecular weight of 487.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,4R)-4-fluoro-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 165138528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).