(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C22H24BrN3O6 — CID 175083873

IUPAC(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Br)cc1C(=O)c1cccnc1
InChIInChI=1S/C22H24BrN3O6/c1-22(2,3)32-21(31)26-17(8-9-18(27)28)20(30)25-16-7-6-14(23)11-15(16)19(29)13-5-4-10-24-12-13/h4-7,10-12,17H,8-9H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)/t17-/m0/s1
InChIKeyCYHGAPQVJOBKLL-KRWDZBQOSA-N
MW506.35 g/mol
LogP3.77
Rot. Bonds8

About (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 175083873) has the molecular formula C22H24BrN3O6 and a molecular weight of 506.35 g/mol. Its IUPAC name is (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID175083873
Molecular FormulaC22H24BrN3O6
Molecular Weight506.35 g/mol
Exact Mass505.08
IUPAC Name(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Br)cc1C(=O)c1cccnc1
InChIInChI=1S/C22H24BrN3O6/c1-22(2,3)32-21(31)26-17(8-9-18(27)28)20(30)25-16-7-6-14(23)11-15(16)19(29)13-5-4-10-24-12-13/h4-7,10-12,17H,8-9H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)/t17-/m0/s1
InChIKeyCYHGAPQVJOBKLL-KRWDZBQOSA-N
XLogP3.77
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-5-[4-bromo-2-(pyridin-3-ylmethyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 172680885
[1-[4-bromo-2-(pyridine-3-carbonyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 139414120
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 77456075
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
tert-butyl N-[(2S)-5-amino-1-[(5-methyl-2-pyridinyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 166179112
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 175083873) is (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(Br)cc1C(=O)c1cccnc1.
What is the InChIKey of (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is CYHGAPQVJOBKLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24BrN3O6/c1-22(2,3)32-21(31)26-17(8-9-18(27)28)20(30)25-16-7-6-14(23)11-15(16)19(29)13-5-4-10-24-12-13/h4-7,10-12,17H,8-9H2,1-3H3,(H,25,30)(H,26,31)(H,27,28)/t17-/m0/s1.
What are the key properties of (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 506.35 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 175083873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).