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(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C24H36N4O6S — CID 153475023

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C24H36N4O6S/c1-35(32,33)28-12-3-5-21(28)23(29)27-20(24(30)31)10-13-34-19-14-16(15-19)6-8-18-9-7-17-4-2-11-25-22(17)26-18/h7,9,16,19-21H,2-6,8,10-15H2,1H3,(H,25,26)(H,27,29)(H,30,31)/t16?,19?,20-,21-/m0/s1
InChIKeyNFGXXZJUZLZBLQ-APHPEJJXSA-N
MW508.64 g/mol
LogP1.55
Rot. Bonds11

About (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 153475023) has the molecular formula C24H36N4O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID153475023
Molecular FormulaC24H36N4O6S
Molecular Weight508.64 g/mol
Exact Mass508.24
IUPAC Name(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O
InChIInChI=1S/C24H36N4O6S/c1-35(32,33)28-12-3-5-21(28)23(29)27-20(24(30)31)10-13-34-19-14-16(15-19)6-8-18-9-7-17-4-2-11-25-22(17)26-18/h7,9,16,19-21H,2-6,8,10-15H2,1H3,(H,25,26)(H,27,29)(H,30,31)/t16?,19?,20-,21-/m0/s1
InChIKeyNFGXXZJUZLZBLQ-APHPEJJXSA-N
XLogP1.55
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 153475023) is (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is NFGXXZJUZLZBLQ-APHPEJJXSA-N. The full InChI is InChI=1S/C24H36N4O6S/c1-35(32,33)28-12-3-5-21(28)23(29)27-20(24(30)31)10-13-34-19-14-16(15-19)6-8-18-9-7-17-4-2-11-25-22(17)26-18/h7,9,16,19-21H,2-6,8,10-15H2,1H3,(H,25,26)(H,27,29)(H,30,31)/t16?,19?,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 508.64 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 153475023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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