methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C23H28BrN3O5 — CID 172680885

IUPACmethyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc1Cc1cccnc1
InChIInChI=1S/C23H28BrN3O5/c1-23(2,3)32-22(30)27-19(9-10-20(28)31-4)21(29)26-18-8-7-17(24)13-16(18)12-15-6-5-11-25-14-15/h5-8,11,13-14,19H,9-10,12H2,1-4H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyAJMUCFBHDSVOMG-IBGZPJMESA-N
MW506.40 g/mol
LogP4.22
Rot. Bonds8

About methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 172680885) has the molecular formula C23H28BrN3O5 and a molecular weight of 506.40 g/mol. Its IUPAC name is methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID172680885
Molecular FormulaC23H28BrN3O5
Molecular Weight506.40 g/mol
Exact Mass505.12
IUPAC Namemethyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc1Cc1cccnc1
InChIInChI=1S/C23H28BrN3O5/c1-23(2,3)32-22(30)27-19(9-10-20(28)31-4)21(29)26-18-8-7-17(24)13-16(18)12-15-6-5-11-25-14-15/h5-8,11,13-14,19H,9-10,12H2,1-4H3,(H,26,29)(H,27,30)/t19-/m0/s1
InChIKeyAJMUCFBHDSVOMG-IBGZPJMESA-N
XLogP4.22
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175083873
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
CID 155707388
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 77456075
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 129269674

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 172680885) is methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Br)cc1Cc1cccnc1.
What is the InChIKey of methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is AJMUCFBHDSVOMG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28BrN3O5/c1-23(2,3)32-22(30)27-19(9-10-20(28)31-4)21(29)26-18-8-7-17(24)13-16(18)12-15-6-5-11-25-14-15/h5-8,11,13-14,19H,9-10,12H2,1-4H3,(H,26,29)(H,27,30)/t19-/m0/s1.
What are the key properties of methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 506.40 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 172680885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).