tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate

C24H32FN3O5 — CID 86584009

IUPACtert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF
InChIInChI=1S/C24H32FN3O5/c1-14(2)21(27-22(31)18-11-15-9-7-8-10-17(15)28(18)6)23(32)26-16(19(29)13-25)12-20(30)33-24(3,4)5/h7-11,14,16,21H,12-13H2,1-6H3,(H,26,32)(H,27,31)/t16?,21-/m0/s1
InChIKeyPCQNGSAFQYRGOG-MRNPHLECSA-N
MW461.53 g/mol
LogP2.69
Rot. Bonds9

About tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate

tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate (PubChem CID 86584009) has the molecular formula C24H32FN3O5 and a molecular weight of 461.53 g/mol. Its IUPAC name is tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
PubChem CID86584009
Molecular FormulaC24H32FN3O5
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Nametert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF
InChIInChI=1S/C24H32FN3O5/c1-14(2)21(27-22(31)18-11-15-9-7-8-10-17(15)28(18)6)23(32)26-16(19(29)13-25)12-20(30)33-24(3,4)5/h7-11,14,16,21H,12-13H2,1-6H3,(H,26,32)(H,27,31)/t16?,21-/m0/s1
InChIKeyPCQNGSAFQYRGOG-MRNPHLECSA-N
XLogP2.69
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate with MolForge

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Related Compounds

tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
CID 86583993
tert-butyl 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 86756370
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide
CID 86583995
tert-butyl 5-(2-fluorophenoxy)-3-[[(2S)-3-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]butanoyl]amino]-4-oxopentanoate
CID 86756361
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
tert-butyl 5-fluoro-4-oxo-3-[2-(1-oxoisoquinolin-2-yl)pentanoylamino]pentanoate
CID 59355232
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 4964698
methyl 5-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoate
CID 10318568
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
tert-butyl 5-fluoro-3-[2-[2-(naphthalen-2-ylmethyl)-3-oxopyridazin-4-yl]butanoylamino]-4-oxopentanoate
CID 87641847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate?
The IUPAC name of tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate (CID 86584009) is tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate is CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CF.
What is the InChIKey of tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate?
The InChIKey is PCQNGSAFQYRGOG-MRNPHLECSA-N. The full InChI is InChI=1S/C24H32FN3O5/c1-14(2)21(27-22(31)18-11-15-9-7-8-10-17(15)28(18)6)23(32)26-16(19(29)13-25)12-20(30)33-24(3,4)5/h7-11,14,16,21H,12-13H2,1-6H3,(H,26,32)(H,27,31)/t16?,21-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate?
tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate has a molecular weight of 461.53 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 86584009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).