(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

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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Related Compounds

(2S)-2-[(3-methyl-1-methylsulfonylazetidin-3-yl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462194
(2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462676
(2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462473
(2S)-2-[(3,3-difluorocyclohexanecarbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462163
(2S)-2-[(4-methyloxane-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462133
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(2S)-2-[(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462300
2-[[1-acetyl-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462468
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 146462626
(2S)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475002
(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475025
2-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286

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).