methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate

C23H30FN3O6 — CID 155706727

IUPACmethyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C23H30FN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5,7,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)
InChIKeyNDCRWVNUHSVPGK-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.62
Rot. Bonds9

About methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate

methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate (PubChem CID 155706727) has the molecular formula C23H30FN3O6 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
PubChem CID155706727
Molecular FormulaC23H30FN3O6
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Namemethyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C23H30FN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5,7,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)
InChIKeyNDCRWVNUHSVPGK-UHFFFAOYSA-N
XLogP2.62
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063885
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate (CID 155706727) is methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate?
The InChIKey is NDCRWVNUHSVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5,7,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31).
What are the key properties of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate?
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate has a molecular weight of 463.51 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate is sourced from PubChem (CID 155706727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).