(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid

C20H25N3O4 — CID 59877371

IUPAC(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid
SMILESCC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccncc2)c1)C(C)(C)C
InChIInChI=1S/C20H25N3O4/c1-13(24)18(20(2,3)4)22-19(27)16(11-17(25)26)23-10-7-15(12-23)14-5-8-21-9-6-14/h5-10,12,16,18H,11H2,1-4H3,(H,22,27)(H,25,26)/t16-,18-/m1/s1
InChIKeyZNTCGZGHFVXOJN-SJLPKXTDSA-N
MW371.44 g/mol
LogP2.69
Rot. Bonds7

About (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid

(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid (PubChem CID 59877371) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid
PubChem CID59877371
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid
SMILESCC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccncc2)c1)C(C)(C)C
InChIInChI=1S/C20H25N3O4/c1-13(24)18(20(2,3)4)22-19(27)16(11-17(25)26)23-10-7-15(12-23)14-5-8-21-9-6-14/h5-10,12,16,18H,11H2,1-4H3,(H,22,27)(H,25,26)/t16-,18-/m1/s1
InChIKeyZNTCGZGHFVXOJN-SJLPKXTDSA-N
XLogP2.69
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid?
The IUPAC name of (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid (CID 59877371) is (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid.
What is the SMILES notation for (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid?
The canonical SMILES for (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid is CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)n1ccc(-c2ccncc2)c1)C(C)(C)C.
What is the InChIKey of (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid?
The InChIKey is ZNTCGZGHFVXOJN-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(24)18(20(2,3)4)22-19(27)16(11-17(25)26)23-10-7-15(12-23)14-5-8-21-9-6-14/h5-10,12,16,18H,11H2,1-4H3,(H,22,27)(H,25,26)/t16-,18-/m1/s1.
What are the key properties of (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid?
(3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[(3S)-2,2-dimethyl-4-oxopentan-3-yl]amino]-4-oxo-3-(3-pyridin-4-ylpyrrol-1-yl)butanoic acid is sourced from PubChem (CID 59877371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).