(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C32H39FN4O4 — CID 139579665

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC[C@@H](F)C3)ccc2=O)c1
InChIInChI=1S/C32H39FN4O4/c1-20(2)12-28(37-18-23(8-9-29(37)38)17-36-11-10-26(33)19-36)32(41)35-27(14-30(39)40)24-13-25(16-34-15-24)31-21(3)6-5-7-22(31)4/h5-9,13,15-16,18,20,26-28H,10-12,14,17,19H2,1-4H3,(H,35,41)(H,39,40)/t26-,27+,28?/m1/s1
InChIKeyZGOBRKSYHZEKFM-ANUFDVCNSA-N
MW562.69 g/mol
LogP4.99
Rot. Bonds11

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 139579665) has the molecular formula C32H39FN4O4 and a molecular weight of 562.69 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID139579665
Molecular FormulaC32H39FN4O4
Molecular Weight562.69 g/mol
Exact Mass562.30
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC[C@@H](F)C3)ccc2=O)c1
InChIInChI=1S/C32H39FN4O4/c1-20(2)12-28(37-18-23(8-9-29(37)38)17-36-11-10-26(33)19-36)32(41)35-27(14-30(39)40)24-13-25(16-34-15-24)31-21(3)6-5-7-22(31)4/h5-9,13,15-16,18,20,26-28H,10-12,14,17,19H2,1-4H3,(H,35,41)(H,39,40)/t26-,27+,28?/m1/s1
InChIKeyZGOBRKSYHZEKFM-ANUFDVCNSA-N
XLogP4.99
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-3-(5-Phenethyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10720773
(S)-3-{2-[(R)-2-Oxo-3-(2-piperidin-4-yl-ethyl)-piperidin-1-yl]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 9953718
(S)-3-(5-Phenyl-pyridin-3-yl)-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601205
(S)-3-{[(R)-1-((E)-3-Piperidin-4-yl-acryloyl)-pyrrolidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 10644680
(S)-3-{2-[Cyclopropyl-(3-piperidin-4-yl-benzoyl)-amino]-acetylamino}-3-pyridin-3-yl-propionic acid
CID 44301044
Targeting the bacterial sliding clamp peptide 46
CID 162678846
(3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 166626836
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]pentanoyl]amino]-3-cyclohexylpropanoyl]-methylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 166628161
3-(5-Naphthalen-2-yl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10506679
3-{[1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-(5-p-tolyl-pyridin-3-yl)-propionic acid
CID 10529586
3-(5-Phenyl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10577095
3-(5-Naphthalen-1-yl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10602590

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 139579665) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CC[C@@H](F)C3)ccc2=O)c1.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is ZGOBRKSYHZEKFM-ANUFDVCNSA-N. The full InChI is InChI=1S/C32H39FN4O4/c1-20(2)12-28(37-18-23(8-9-29(37)38)17-36-11-10-26(33)19-36)32(41)35-27(14-30(39)40)24-13-25(16-34-15-24)31-21(3)6-5-7-22(31)4/h5-9,13,15-16,18,20,26-28H,10-12,14,17,19H2,1-4H3,(H,35,41)(H,39,40)/t26-,27+,28?/m1/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 562.69 g/mol, XLogP of 4.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).