5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

C21H28N4O4 — CID 125004730

IUPAC5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1ccc2nccc(N3CC[C@@](O)(CNC(=O)CC(C)(C)CC(=O)O)C3)c2n1
InChIInChI=1S/C21H28N4O4/c1-14-4-5-15-19(24-14)16(6-8-22-15)25-9-7-21(29,13-25)12-23-17(26)10-20(2,3)11-18(27)28/h4-6,8,29H,7,9-13H2,1-3H3,(H,23,26)(H,27,28)/t21-/m1/s1
InChIKeyTUOBFROKOHFRCQ-OAQYLSRUSA-N
MW400.48 g/mol
LogP1.89
Rot. Bonds7

About 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 125004730) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID125004730
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1ccc2nccc(N3CC[C@@](O)(CNC(=O)CC(C)(C)CC(=O)O)C3)c2n1
InChIInChI=1S/C21H28N4O4/c1-14-4-5-15-19(24-14)16(6-8-22-15)25-9-7-21(29,13-25)12-23-17(26)10-20(2,3)11-18(27)28/h4-6,8,29H,7,9-13H2,1-3H3,(H,23,26)(H,27,28)/t21-/m1/s1
InChIKeyTUOBFROKOHFRCQ-OAQYLSRUSA-N
XLogP1.89
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 125004730) is 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is Cc1ccc2nccc(N3CC[C@@](O)(CNC(=O)CC(C)(C)CC(=O)O)C3)c2n1.
What is the InChIKey of 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is TUOBFROKOHFRCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-4-5-15-19(24-14)16(6-8-22-15)25-9-7-21(29,13-25)12-23-17(26)10-20(2,3)11-18(27)28/h4-6,8,29H,7,9-13H2,1-3H3,(H,23,26)(H,27,28)/t21-/m1/s1.
What are the key properties of 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 400.48 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-hydroxy-1-(6-methyl-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 125004730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).