tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate

C31H37FN4O6 — CID 86612798

IUPACtert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCCC2=O)c1=O
InChIInChI=1S/C31H37FN4O6/c1-19(15-25(38)42-31(2,3)4)34-29(40)26-28(39)27-23(17-21(18-33-27)16-20-8-10-22(32)11-9-20)36(30(26)41)14-13-35-12-6-5-7-24(35)37/h8-11,17-19,39H,5-7,12-16H2,1-4H3,(H,34,40)/t19-/m0/s1
InChIKeyTXJLULXASAZECM-IBGZPJMESA-N
MW580.66 g/mol
LogP3.69
Rot. Bonds9

About tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate

tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate (PubChem CID 86612798) has the molecular formula C31H37FN4O6 and a molecular weight of 580.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate
PubChem CID86612798
Molecular FormulaC31H37FN4O6
Molecular Weight580.66 g/mol
Exact Mass580.27
IUPAC Nametert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate
SMILESC[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCCC2=O)c1=O
InChIInChI=1S/C31H37FN4O6/c1-19(15-25(38)42-31(2,3)4)34-29(40)26-28(39)27-23(17-21(18-33-27)16-20-8-10-22(32)11-9-20)36(30(26)41)14-13-35-12-6-5-7-24(35)37/h8-11,17-19,39H,5-7,12-16H2,1-4H3,(H,34,40)/t19-/m0/s1
InChIKeyTXJLULXASAZECM-IBGZPJMESA-N
XLogP3.69
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate (CID 86612798) is tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate is C[C@@H](CC(=O)OC(C)(C)C)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2CCCCC2=O)c1=O.
What is the InChIKey of tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate?
The InChIKey is TXJLULXASAZECM-IBGZPJMESA-N. The full InChI is InChI=1S/C31H37FN4O6/c1-19(15-25(38)42-31(2,3)4)34-29(40)26-28(39)27-23(17-21(18-33-27)16-20-8-10-22(32)11-9-20)36(30(26)41)14-13-35-12-6-5-7-24(35)37/h8-11,17-19,39H,5-7,12-16H2,1-4H3,(H,34,40)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate?
tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate has a molecular weight of 580.66 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-(2-oxopiperidin-1-yl)ethyl]-1,5-naphthyridine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 86612798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).