(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

C27H34F2N4O3 — CID 165138590

IUPAC(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN(C)C(=O)N(C)C)c2ccccc2)cc1F
InChIInChI=1S/C27H34F2N4O3/c1-17(2)21-12-11-19(13-22(21)29)25(18-9-7-6-8-10-18)30-26(35)23-14-20(28)15-33(23)24(34)16-32(5)27(36)31(3)4/h6-13,17,20,23,25H,14-16H2,1-5H3,(H,30,35)/t20-,23+,25+/m1/s1
InChIKeyRLLWDGWRYXFJCT-PBXXJUDPSA-N
MW500.59 g/mol
LogP3.71
Rot. Bonds7

About (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165138590) has the molecular formula C27H34F2N4O3 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165138590
Molecular FormulaC27H34F2N4O3
Molecular Weight500.59 g/mol
Exact Mass500.26
IUPAC Name(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN(C)C(=O)N(C)C)c2ccccc2)cc1F
InChIInChI=1S/C27H34F2N4O3/c1-17(2)21-12-11-19(13-22(21)29)25(18-9-7-6-8-10-18)30-26(35)23-14-20(28)15-33(23)24(34)16-32(5)27(36)31(3)4/h6-13,17,20,23,25H,14-16H2,1-5H3,(H,30,35)/t20-,23+,25+/m1/s1
InChIKeyRLLWDGWRYXFJCT-PBXXJUDPSA-N
XLogP3.71
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165138590) is (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN(C)C(=O)N(C)C)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is RLLWDGWRYXFJCT-PBXXJUDPSA-N. The full InChI is InChI=1S/C27H34F2N4O3/c1-17(2)21-12-11-19(13-22(21)29)25(18-9-7-6-8-10-18)30-26(35)23-14-20(28)15-33(23)24(34)16-32(5)27(36)31(3)4/h6-13,17,20,23,25H,14-16H2,1-5H3,(H,30,35)/t20-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[dimethylcarbamoyl(methyl)amino]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).