2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid

C24H32N4O4 — CID 124940127

IUPAC2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1cc(N2CC[C@@](O)(CN(C)C(=O)CC3(CC(=O)O)CCCC3)C2)c2cnccc2n1
InChIInChI=1S/C24H32N4O4/c1-17-11-20(18-14-25-9-5-19(18)26-17)28-10-8-24(32,16-28)15-27(2)21(29)12-23(13-22(30)31)6-3-4-7-23/h5,9,11,14,32H,3-4,6-8,10,12-13,15-16H2,1-2H3,(H,30,31)/t24-/m1/s1
InChIKeyAEBBWPODWGUAFL-XMMPIXPASA-N
MW440.54 g/mol
LogP2.76
Rot. Bonds7

About 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 124940127) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID124940127
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1cc(N2CC[C@@](O)(CN(C)C(=O)CC3(CC(=O)O)CCCC3)C2)c2cnccc2n1
InChIInChI=1S/C24H32N4O4/c1-17-11-20(18-14-25-9-5-19(18)26-17)28-10-8-24(32,16-28)15-27(2)21(29)12-23(13-22(30)31)6-3-4-7-23/h5,9,11,14,32H,3-4,6-8,10,12-13,15-16H2,1-2H3,(H,30,31)/t24-/m1/s1
InChIKeyAEBBWPODWGUAFL-XMMPIXPASA-N
XLogP2.76
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid (CID 124940127) is 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid is Cc1cc(N2CC[C@@](O)(CN(C)C(=O)CC3(CC(=O)O)CCCC3)C2)c2cnccc2n1.
What is the InChIKey of 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is AEBBWPODWGUAFL-XMMPIXPASA-N. The full InChI is InChI=1S/C24H32N4O4/c1-17-11-20(18-14-25-9-5-19(18)26-17)28-10-8-24(32,16-28)15-27(2)21(29)12-23(13-22(30)31)6-3-4-7-23/h5,9,11,14,32H,3-4,6-8,10,12-13,15-16H2,1-2H3,(H,30,31)/t24-/m1/s1.
What are the key properties of 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 440.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[(3S)-3-hydroxy-1-(2-methyl-1,6-naphthyridin-4-yl)pyrrolidin-3-yl]methyl-methylamino]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 124940127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).