tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate

C23H30FN2O5+ — CID 90705299

IUPACtert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate
SMILESCCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)[N+]1=CCc2ccccc2C1=O
InChIInChI=1S/C23H29FN2O5/c1-5-8-18(26-12-11-15-9-6-7-10-16(15)22(26)30)21(29)25-17(19(27)14-24)13-20(28)31-23(2,3)4/h6-7,9-10,12,17-18H,5,8,11,13-14H2,1-4H3/p+1/t17?,18-/m0/s1
InChIKeyVREMXOHFLNPCNJ-ZVAWYAOSSA-O
MW433.50 g/mol
LogP2.39
Rot. Bonds9

About tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate

tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate (PubChem CID 90705299) has the molecular formula C23H30FN2O5+ and a molecular weight of 433.50 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate
PubChem CID90705299
Molecular FormulaC23H30FN2O5+
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Nametert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate
SMILESCCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)[N+]1=CCc2ccccc2C1=O
InChIInChI=1S/C23H29FN2O5/c1-5-8-18(26-12-11-15-9-6-7-10-16(15)22(26)30)21(29)25-17(19(27)14-24)13-20(28)31-23(2,3)4/h6-7,9-10,12,17-18H,5,8,11,13-14H2,1-4H3/p+1/t17?,18-/m0/s1
InChIKeyVREMXOHFLNPCNJ-ZVAWYAOSSA-O
XLogP2.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate
CID 59355232
tert-butyl 5-fluoro-3-[2-(5-methyl-3-oxo-2-phenylpyridazin-4-yl)butanoylamino]-4-oxopentanoate
CID 86636498
tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
CID 87641847
tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
CID 86584009
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 107570404
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
3-[2-(6-benzyl-2-oxo-1H-pyridin-3-yl)pentanoylamino]-5-fluoro-4-oxopentanoic acid
CID 87601539
tert-butyl 4-oxo-3-[2-(1-oxoisoquinolin-2-yl)butanoylamino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 85090607
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
CID 69211675
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate?
The IUPAC name of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate (CID 90705299) is tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate is CCC[C@@H](C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF)[N+]1=CCc2ccccc2C1=O.
What is the InChIKey of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate?
The InChIKey is VREMXOHFLNPCNJ-ZVAWYAOSSA-O. The full InChI is InChI=1S/C23H29FN2O5/c1-5-8-18(26-12-11-15-9-6-7-10-16(15)22(26)30)21(29)25-17(19(27)14-24)13-20(28)31-23(2,3)4/h6-7,9-10,12,17-18H,5,8,11,13-14H2,1-4H3/p+1/t17?,18-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate?
tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate has a molecular weight of 433.50 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-oxo-3-[[(2S)-2-(1-oxo-4H-isoquinolin-2-ium-2-yl)pentanoyl]amino]pentanoate is sourced from PubChem (CID 90705299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).