2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C23H31F2N3O5 — CID 142118622

IUPAC2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILESCCCC(NC(=O)C1NCC[C@@H]1CCC(F)F)C(=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H31F2N3O5/c1-2-6-16(27-21(30)19-15(11-12-26-19)9-10-18(24)25)20(29)22(31)28-17(23(32)33)13-14-7-4-3-5-8-14/h3-5,7-8,15-19,26H,2,6,9-13H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t15-,16?,17?,19?/m0/s1
InChIKeyYTMXWWCCMMILIW-KZIPQDEESA-N
MW467.51 g/mol
LogP1.68
Rot. Bonds13

About 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 142118622) has the molecular formula C23H31F2N3O5 and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
PubChem CID142118622
Molecular FormulaC23H31F2N3O5
Molecular Weight467.51 g/mol
Exact Mass467.22
IUPAC Name2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
SMILESCCCC(NC(=O)C1NCC[C@@H]1CCC(F)F)C(=O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H31F2N3O5/c1-2-6-16(27-21(30)19-15(11-12-26-19)9-10-18(24)25)20(29)22(31)28-17(23(32)33)13-14-7-4-3-5-8-14/h3-5,7-8,15-19,26H,2,6,9-13H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t15-,16?,17?,19?/m0/s1
InChIKeyYTMXWWCCMMILIW-KZIPQDEESA-N
XLogP1.68
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-[(2-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869014
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CID 120512134
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(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 142118622) is 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is CCCC(NC(=O)C1NCC[C@@H]1CCC(F)F)C(=O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YTMXWWCCMMILIW-KZIPQDEESA-N. The full InChI is InChI=1S/C23H31F2N3O5/c1-2-6-16(27-21(30)19-15(11-12-26-19)9-10-18(24)25)20(29)22(31)28-17(23(32)33)13-14-7-4-3-5-8-14/h3-5,7-8,15-19,26H,2,6,9-13H2,1H3,(H,27,30)(H,28,31)(H,32,33)/t15-,16?,17?,19?/m0/s1.
What are the key properties of 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?
2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 467.51 g/mol, XLogP of 1.68, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(3S)-3-(3,3-difluoropropyl)pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142118622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).